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Showing metabocard for 4-(Dimethylamino)phenol (HMDB0246306)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:20:05 UTC
Update Date2021-09-26 22:55:19 UTC
HMDB IDHMDB0246306
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-(Dimethylamino)phenol
Description4-(Dimethylamino)phenol belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. Based on a literature review very few articles have been published on 4-(Dimethylamino)phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(dimethylamino)phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(Dimethylamino)phenol 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 HMDB0246306 (4-(Dimethylamino)phenol)


  Mrv1652306031607342D          

 10 10  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0246306 (4-(Dimethylamino)phenol)

HMDB0246306
     RDKit          3D
4-(Dimethylamino)phenol
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.3622   -1.0887   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769    0.0065    0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    1.1720    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -0.0585    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -1.1297   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -1.2003   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -0.1306    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269   -0.1674    0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    0.9685    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    1.0069    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729   -1.0170    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -1.0054   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962   -2.0817   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206    1.4176    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    2.0451    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    1.0857    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378   -1.9878   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   -2.0831   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.6019    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    1.7810    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    1.8653    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
Download

3D SDF for HMDB0246306 (4-(Dimethylamino)phenol)


  Mrv1652306031607342D          

 10 10  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246306

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3

> <INCHI_KEY>
JVVRCYWZTJLJSG-UHFFFAOYSA-N

> <FORMULA>
C8H11NO

> <MOLECULAR_WEIGHT>
137.182

> <EXACT_MASS>
137.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.329917276635204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(dimethylamino)phenol

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.7777243530000002

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.329645589790257

> <JCHEM_PKA_STRONGEST_BASIC>
5.915032197475487

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
42.4675

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-dimethylaminophenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246306 (4-(Dimethylamino)phenol)

HMDB0246306
     RDKit          3D
4-(Dimethylamino)phenol
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.3622   -1.0887   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769    0.0065    0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    1.1720    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -0.0585    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -1.1297   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -1.2003   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -0.1306    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269   -0.1674    0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    0.9685    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    1.0069    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729   -1.0170    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -1.0054   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962   -2.0817   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206    1.4176    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    2.0451    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    1.0857    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378   -1.9878   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   -2.0831   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.6019    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    1.7810    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    1.8653    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0246306 (4-(Dimethylamino)phenol)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    3    4    9                                                  
CONECT    8    5    6   10                                                  
CONECT    9    1    2    7                                                  
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0246306 (4-(Dimethylamino)phenol)

COMPND    HMDB0246306
HETATM    1  C1  UNL     1      -2.362  -1.089  -0.328  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.577   0.007   0.178  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.265   1.172   0.684  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.160  -0.059   0.178  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.558  -1.130  -0.294  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.933  -1.200  -0.297  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.637  -0.131   0.205  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.027  -0.167   0.217  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.972   0.968   0.691  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.600   1.007   0.679  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.373  -1.017   0.123  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.530  -1.005  -1.435  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.896  -2.082  -0.086  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.921   1.418   1.725  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.951   2.045   0.046  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.360   1.086   0.608  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.038  -1.988  -0.697  1.00  0.00           H  
HETATM   18  H8  UNL     1       2.438  -2.083  -0.689  1.00  0.00           H  
HETATM   19  H9  UNL     1       4.566   0.602   0.579  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.573   1.781   1.074  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.054   1.865   1.059  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5    5   10
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8    9
CONECT    8   19
CONECT    9   10   10   20
CONECT   10   21
END
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SMILES for HMDB0246306 (4-(Dimethylamino)phenol)

CN(C)C1=CC=C(O)C=C1
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INCHI for HMDB0246306 (4-(Dimethylamino)phenol)

InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Dimethylaminophenol oxalate (1:1)HMDB
4-Dimethylaminophenol hydrochlorideHMDB
4-DimethylaminophenolHMDB
Chemical FormulaC8H11NO
Average Molecular Weight137.182
Monoisotopic Molecular Weight137.084063978
IUPAC Name4-(dimethylamino)phenol
Traditional Name4-dimethylaminophenol
CAS Registry NumberNot Available
SMILES
CN(C)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3
InChI KeyJVVRCYWZTJLJSG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylarylamines
Alternative Parents
Substituents
  • P-aminophenol
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Aminophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP1.59ALOGPS
logP1.78ChemAxon
logS0.13ALOGPS
pKa (Strongest Acidic)10.33ChemAxon
pKa (Strongest Basic)5.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.47 m³·mol⁻¹ChemAxon
Polarizability15.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+130.8330932474
DeepCCS[M-H]-127.00230932474
DeepCCS[M-2H]-164.42730932474
DeepCCS[M+Na]+139.96630932474
AllCCS[M+H]+128.232859911
AllCCS[M+H-H2O]+123.532859911
AllCCS[M+NH4]+132.532859911
AllCCS[M+Na]+133.832859911
AllCCS[M-H]-128.032859911
AllCCS[M+Na-2H]-129.832859911
AllCCS[M+HCOO]-131.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.8224 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.69 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1242.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid314.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid118.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid185.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid59.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid378.8 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 Acid303.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)130.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid860.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid173.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid944.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid248.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid253.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate543.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA391.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water103.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(Dimethylamino)phenolCN(C)C1=CC=C(O)C=C12131.5Standard polar33892256
4-(Dimethylamino)phenolCN(C)C1=CC=C(O)C=C11462.0Standard non polar33892256
4-(Dimethylamino)phenolCN(C)C1=CC=C(O)C=C11351.7Semi standard non polar33892256
Spectra
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 IDDB13549
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID20816
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Dimethylaminophenol
METLIN IDNot Available
PubChem Compound22174
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 ]