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Showing metabocard for 1,1-Dichloroheptane (HMDB0244021)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:13:22 UTC
Update Date2021-09-26 22:51:28 UTC
HMDB IDHMDB0244021
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,1-Dichloroheptane
Description1,1-Dichloroheptane belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom. Based on a literature review very few articles have been published on 1,1-Dichloroheptane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1-dichloroheptane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1-Dichloroheptane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244021 (1,1-Dichloroheptane)


  Mrv1652309102123132D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0244021 (1,1-Dichloroheptane)

HMDB0244021
     RDKit          3D
1,1-Dichloroheptane
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.3759    0.5348    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    0.5471   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -0.8299   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -0.7438   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -0.1546    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   -0.1681   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    0.4078    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029    2.0892    0.9868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -0.5443    2.0901 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4412    0.4652    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732    1.4619   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929   -0.3805   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    0.9276    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    1.1843   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -1.4912    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -1.3506   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -0.0596   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -1.7240   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    0.9104    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -0.7491    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    0.4414   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -1.1974   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    0.4234    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
M  END
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3D SDF for HMDB0244021 (1,1-Dichloroheptane)


  Mrv1652309102123132D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244021

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H14Cl2/c1-2-3-4-5-6-7(8)9/h7H,2-6H2,1H3

> <INCHI_KEY>
MEMYUUBNXYUWRG-UHFFFAOYSA-N

> <FORMULA>
C7H14Cl2

> <MOLECULAR_WEIGHT>
169.09

> <EXACT_MASS>
168.0472559

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.519861041308218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-dichloroheptane

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.933618594

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.15339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptane, 1,1-dichloro-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244021 (1,1-Dichloroheptane)

HMDB0244021
     RDKit          3D
1,1-Dichloroheptane
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.3759    0.5348    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    0.5471   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -0.8299   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -0.7438   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -0.1546    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   -0.1681   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    0.4078    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029    2.0892    0.9868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -0.5443    2.0901 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4412    0.4652    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732    1.4619   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929   -0.3805   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    0.9276    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    1.1843   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -1.4912    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -1.3506   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -0.0596   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -1.7240   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    0.9104    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -0.7491    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    0.4414   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -1.1974   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    0.4234    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
M  END
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PDB for HMDB0244021 (1,1-Dichloroheptane)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      11.288   3.437   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0       9.955   1.127   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0244021 (1,1-Dichloroheptane)

COMPND    HMDB0244021
HETATM    1  C1  UNL     1       3.376   0.535   0.333  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.919   0.547  -0.086  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.408  -0.830  -0.391  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.034  -0.744  -0.810  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.946  -0.155   0.236  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.344  -0.168  -0.375  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.355   0.408   0.599  1.00  0.00           C  
HETATM    8 CL1  UNL     1      -2.903   2.089   0.987  1.00  0.00          CL  
HETATM    9 CL2  UNL     1      -3.432  -0.544   2.090  1.00  0.00          CL  
HETATM   10  H1  UNL     1       3.441   0.465   1.438  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.873   1.462  -0.018  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.893  -0.380  -0.062  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.326   0.928   0.800  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.785   1.184  -0.974  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.431  -1.491   0.504  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.027  -1.351  -1.146  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.125  -0.060  -1.706  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.415  -1.724  -1.186  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.634   0.910   0.382  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.911  -0.749   1.164  1.00  0.00           H  
HETATM   21  H12 UNL     1      -2.383   0.441  -1.299  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.639  -1.197  -0.623  1.00  0.00           H  
HETATM   23  H14 UNL     1      -4.359   0.423   0.130  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    9   23
END
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SMILES for HMDB0244021 (1,1-Dichloroheptane)

CCCCCCC(Cl)Cl
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INCHI for HMDB0244021 (1,1-Dichloroheptane)

InChI=1S/C7H14Cl2/c1-2-3-4-5-6-7(8)9/h7H,2-6H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H14Cl2
Average Molecular Weight169.09
Monoisotopic Molecular Weight168.0472559
IUPAC Name1,1-dichloroheptane
Traditional Nameheptane, 1,1-dichloro-
CAS Registry NumberNot Available
SMILES
CCCCCCC(Cl)Cl
InChI Identifier
InChI=1S/C7H14Cl2/c1-2-3-4-5-6-7(8)9/h7H,2-6H2,1H3
InChI KeyMEMYUUBNXYUWRG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganochlorides
Sub ClassNot Available
Direct ParentOrganochlorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.42ALOGPS
logP3.93ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.15 m³·mol⁻¹ChemAxon
Polarizability18.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+142.49330932474
DeepCCS[M-H]-139.75830932474
DeepCCS[M-2H]-176.34530932474
DeepCCS[M+Na]+151.40530932474
AllCCS[M+H]+137.632859911
AllCCS[M+H-H2O]+133.732859911
AllCCS[M+NH4]+141.232859911
AllCCS[M+Na]+142.232859911
AllCCS[M-H]-144.632859911
AllCCS[M+Na-2H]-147.532859911
AllCCS[M+HCOO]-150.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.7.5 minutes32390414
Predicted by Siyang on May 30, 202219.6491 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.2 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2257.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid744.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid287.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid527.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid390.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid808.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid859.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)411.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1686.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid560.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1671.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid645.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid537.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate811.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA642.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water65.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-DichloroheptaneCCCCCCC(Cl)Cl1342.9Standard polar33892256
1,1-DichloroheptaneCCCCCCC(Cl)Cl1060.2Standard non polar33892256
1,1-DichloroheptaneCCCCCCC(Cl)Cl1090.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dichloroheptane GC-MS (Non-derivatized) - 70eV, Positivesplash10-005c-9100000000-3ded7c1700c61db486292021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dichloroheptane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dichloroheptane 10V, Positive-QTOFsplash10-014i-3900000000-c4db7adb7e147fe4e7a42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dichloroheptane 20V, Positive-QTOFsplash10-052f-9000000000-68aa489160be3337e6862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dichloroheptane 40V, Positive-QTOFsplash10-0006-9100000000-1bc5131efea332c632c12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dichloroheptane 10V, Negative-QTOFsplash10-001j-7900000000-29440883cded2611893d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dichloroheptane 20V, Negative-QTOFsplash10-001i-2900000000-8b6622c78d0dfb662d6d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dichloroheptane 40V, Negative-QTOFsplash10-001i-9700000000-bedd6f9ed929e45fb7512021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID12629
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13184
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]