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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

$$$$
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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
Predicted Chromatographic Properties
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 ]