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Showing metabocard for 4-Nitrophenyl chloroformate (HMDB0246540)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:33:24 UTC
Update Date2021-09-26 22:55:41 UTC
HMDB IDHMDB0246540
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Nitrophenyl chloroformate
Description4-Nitrophenyl chloroformate belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review a significant number of articles have been published on 4-Nitrophenyl chloroformate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitrophenyl chloroformate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Nitrophenyl chloroformate 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 HMDB0246540 (4-Nitrophenyl chloroformate)

  Mrv1652309112101332D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    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
    0.7145    2.0625    0.0000 N   0  3  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  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   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
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
Download

3D MOL for HMDB0246540 (4-Nitrophenyl chloroformate)

HMDB0246540
     RDKit          3D
4-Nitrophenyl chloroformate
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.9097    0.4847    1.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.2646    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930    0.3318    0.0348 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -0.0317   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -0.0961   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    1.0588   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    1.0808   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   -0.0890   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.0975    0.1998 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.6594   -1.1525    0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434    1.0380    0.0405 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9676   -1.2306    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   -1.2259   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    1.9601   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    1.9958   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -2.1440    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -2.1473    0.0948 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13  5  1  0
  6 14  1  0
  7 15  1  0
 12 16  1  0
 13 17  1  0
M  CHG  2   9   1  11  -1
M  END
Download

3D SDF for HMDB0246540 (4-Nitrophenyl chloroformate)

  Mrv1652309112101332D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    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
    0.7145    2.0625    0.0000 N   0  3  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  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   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
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
HMDB0246540

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CC=C(OC(Cl)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H4ClNO4/c8-7(10)13-6-3-1-5(2-4-6)9(11)12/h1-4H

> <INCHI_KEY>
NXLNNXIXOYSCMB-UHFFFAOYSA-N

> <FORMULA>
C7H4ClNO4

> <MOLECULAR_WEIGHT>
201.56

> <EXACT_MASS>
200.9828853

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
16.684798020504083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrophenyl chloroformate

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.5272177046666666

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.089456785523321

> <JCHEM_POLAR_SURFACE_AREA>
69.44

> <JCHEM_REFRACTIVITY>
44.2239

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitrophenyl chloroformate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246540 (4-Nitrophenyl chloroformate)

HMDB0246540
     RDKit          3D
4-Nitrophenyl chloroformate
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.9097    0.4847    1.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.2646    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930    0.3318    0.0348 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -0.0317   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -0.0961   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    1.0588   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    1.0808   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   -0.0890   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.0975    0.1998 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.6594   -1.1525    0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434    1.0380    0.0405 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9676   -1.2306    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   -1.2259   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    1.9601   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    1.9958   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -2.1440    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -2.1473    0.0948 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13  5  1  0
  6 14  1  0
  7 15  1  0
 12 16  1  0
 13 17  1  0
M  CHG  2   9   1  11  -1
M  END
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PDB for HMDB0246540 (4-Nitrophenyl chloroformate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   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  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   13 Cl   UNK     0      -1.334  -2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0246540 (4-Nitrophenyl chloroformate)

COMPND    HMDB0246540
HETATM    1  O1  UNL     1       2.910   0.485   1.523  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.360   0.265   0.371  1.00  0.00           C  
HETATM    3 CL1  UNL     1       5.093   0.332   0.035  1.00  0.00          CL  
HETATM    4  O2  UNL     1       2.445  -0.032  -0.621  1.00  0.00           O  
HETATM    5  C2  UNL     1       1.078  -0.096  -0.408  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.342   1.059  -0.572  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.035   1.081  -0.377  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.707  -0.089  -0.005  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.103  -0.097   0.200  1.00  0.00           N1+
HETATM   10  O3  UNL     1      -3.659  -1.152   0.528  1.00  0.00           O  
HETATM   11  O4  UNL     1      -3.843   1.038   0.041  1.00  0.00           O1-
HETATM   12  C6  UNL     1      -0.968  -1.231   0.156  1.00  0.00           C  
HETATM   13  C7  UNL     1       0.397  -1.226  -0.043  1.00  0.00           C  
HETATM   14  H1  UNL     1       0.839   1.960  -0.856  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.603   1.996  -0.510  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.482  -2.144   0.445  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.936  -2.147   0.095  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5
CONECT    5    6    6   13
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9   12
CONECT    9   10   10   11
CONECT   12   13   13   16
CONECT   13   17
END
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SMILES for HMDB0246540 (4-Nitrophenyl chloroformate)

[O-][N+](=O)C1=CC=C(OC(Cl)=O)C=C1
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INCHI for HMDB0246540 (4-Nitrophenyl chloroformate)

InChI=1S/C7H4ClNO4/c8-7(10)13-6-3-1-5(2-4-6)9(11)12/h1-4H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Nitrophenyl chloroformic acidGenerator
Chemical FormulaC7H4ClNO4
Average Molecular Weight201.56
Monoisotopic Molecular Weight200.9828853
IUPAC Name4-nitrophenyl chloroformate
Traditional Name4-nitrophenyl chloroformate
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=CC=C(OC(Cl)=O)C=C1
InChI Identifier
InChI=1S/C7H4ClNO4/c8-7(10)13-6-3-1-5(2-4-6)9(11)12/h1-4H
InChI KeyNXLNNXIXOYSCMB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Phenoxy compound
  • Nitroaromatic compound
  • C-nitro compound
  • Carbonic acid derivative
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organic oxide
  • Organohalogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen 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

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitrophenyl chloroformate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0w29-9440000000-2a9f7ea47ffd778a90522021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitrophenyl chloroformate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID74123
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound82129
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 ]