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Showing metabocard for 3-Nitrophenol (HMDB0245949)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:59:36 UTC
Update Date2021-09-26 22:54:42 UTC
HMDB IDHMDB0245949
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Nitrophenol
Description3-Nitrophenol belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. 3-Nitrophenol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on 3-Nitrophenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-nitrophenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Nitrophenol 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 HMDB0245949 (3-Nitrophenol)

  Mrv1572004191601152D          

 10 10  0  0  0  0            999 V2000
    1.4289   -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
    0.7145   -0.4125    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    1.2375    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  2  0  0  0  0
M  END
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3D MOL for HMDB0245949 (3-Nitrophenol)

HMDB0245949
     RDKit          3D
3-Nitrophenol
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.6847   -1.7325    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -0.5323    0.1974 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3659    0.4242    0.2730 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0466   -0.1102    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    1.2225   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055    1.6407   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    0.6833   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -0.6644   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -1.6267   -0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152   -1.0245   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    1.9744    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    2.7190   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    0.9951   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -1.8947    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -2.0738    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0
  8 10  2  0
 10  4  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
M  CHG  2   2   1   3  -1
M  END
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3D SDF for HMDB0245949 (3-Nitrophenol)

  Mrv1572004191601152D          

 10 10  0  0  0  0            999 V2000
    1.4289   -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
    0.7145   -0.4125    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    1.2375    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245949

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC(=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H

> <INCHI_KEY>
RTZZCYNQPHTPPL-UHFFFAOYSA-N

> <FORMULA>
C6H5NO3

> <MOLECULAR_WEIGHT>
139.11

> <EXACT_MASS>
139.026943025

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.16335234518748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-nitrophenol

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.6096646836666664

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.271197229508461

> <JCHEM_PKA_STRONGEST_BASIC>
-6.045085351758165

> <JCHEM_POLAR_SURFACE_AREA>
66.05000000000001

> <JCHEM_REFRACTIVITY>
35.3636

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nitrophenol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245949 (3-Nitrophenol)

HMDB0245949
     RDKit          3D
3-Nitrophenol
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.6847   -1.7325    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -0.5323    0.1974 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3659    0.4242    0.2730 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0466   -0.1102    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    1.2225   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055    1.6407   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    0.6833   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -0.6644   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -1.6267   -0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152   -1.0245   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    1.9744    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    2.7190   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    0.9951   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -1.8947    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -2.0738    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0
  8 10  2  0
 10  4  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0245949 (3-Nitrophenol)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4    7                                                  
CONECT    6    3    4    8                                                  
CONECT    7    5    9   10                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0245949 (3-Nitrophenol)

COMPND    HMDB0245949
HETATM    1  O1  UNL     1       2.685  -1.733   0.258  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.391  -0.532   0.197  1.00  0.00           N1+
HETATM    3  O2  UNL     1       3.366   0.424   0.273  1.00  0.00           O1-
HETATM    4  C1  UNL     1       1.047  -0.110   0.048  1.00  0.00           C  
HETATM    5  C2  UNL     1       0.699   1.222  -0.022  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.606   1.641  -0.166  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.592   0.683  -0.243  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.307  -0.664  -0.179  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.323  -1.627  -0.259  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.015  -1.025  -0.034  1.00  0.00           C  
HETATM   11  H1  UNL     1       1.499   1.974   0.041  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.823   2.719  -0.217  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.614   0.995  -0.356  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.725  -1.895   0.637  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.288  -2.074   0.021  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   10
CONECT    5    6   11
CONECT    6    7    7   12
CONECT    7    8   13
CONECT    8    9   10   10
CONECT    9   14
CONECT   10   15
END
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SMILES for HMDB0245949 (3-Nitrophenol)

OC1=CC=CC(=C1)N(=O)=O
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INCHI for HMDB0245949 (3-Nitrophenol)

InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Hydroxy-3-nitrobenzeneChEBI
3-HydroxynitrobenzeneChEBI
m-HydroxynitrobenzeneChEBI
m-NitrophenolChEBI
Meta-nitrophenolChEBI
Chemical FormulaC6H5NO3
Average Molecular Weight139.11
Monoisotopic Molecular Weight139.026943025
IUPAC Name3-nitrophenol
Traditional Name3-nitrophenol
CAS Registry NumberNot Available
SMILES
OC1=CC=CC(=C1)N(=O)=O
InChI Identifier
InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H
InChI KeyRTZZCYNQPHTPPL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassNitrophenols
Direct ParentNitrophenols
Alternative Parents
Substituents
  • Nitrophenol
  • Nitrobenzene
  • Nitroaromatic compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10664
KEGG Compound IDC14418
BioCyc IDCPD-9127
BiGG IDNot Available
Wikipedia LinkNitrophenol
METLIN IDNot Available
PubChem Compound11137
PDB IDNot Available
ChEBI ID34346
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 ]