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Showing metabocard for 4-Nitroanisole (HMDB0246530)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:32:52 UTC
Update Date2021-09-26 22:55:40 UTC
HMDB IDHMDB0246530
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Nitroanisole
Description4-nitroanisole belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring. Based on a literature review a significant number of articles have been published on 4-nitroanisole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitroanisole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Nitroanisole 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 HMDB0246530 (4-Nitroanisole)


  Mrv1572004191602312D          

 11 11  0  0  0  0            999 V2000
   -0.0000    2.4750    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246530 (4-Nitroanisole)

HMDB0246530
     RDKit          3D
4-Nitroanisole
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.1452   -0.5427   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    0.5686   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    0.4377    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -0.8128   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -0.9693   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    0.1151    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -0.0376    0.1116 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7441   -1.1620   -0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401    1.0567    0.2933 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2814    1.3699    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    1.5126    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -1.3657    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014   -0.3155    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -0.9593   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -1.6889   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -1.9416   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    2.2274    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    2.5076    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
 10 17  1  0
 11 18  1  0
M  CHG  2   7   1   9  -1
M  END
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3D SDF for HMDB0246530 (4-Nitroanisole)


  Mrv1572004191602312D          

 11 11  0  0  0  0            999 V2000
   -0.0000    2.4750    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246530

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3

> <INCHI_KEY>
BNUHAJGCKIQFGE-UHFFFAOYSA-N

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.137

> <EXACT_MASS>
153.042593089

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.20759027969099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-4-nitrobenzene

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.7555587396666668

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8459735544900235

> <JCHEM_POLAR_SURFACE_AREA>
55.05

> <JCHEM_REFRACTIVITY>
39.8459

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitroanisole

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246530 (4-Nitroanisole)

HMDB0246530
     RDKit          3D
4-Nitroanisole
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.1452   -0.5427   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    0.5686   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    0.4377    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -0.8128   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -0.9693   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    0.1151    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -0.0376    0.1116 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7441   -1.1620   -0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401    1.0567    0.2933 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2814    1.3699    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    1.5126    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -1.3657    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014   -0.3155    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -0.9593   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -1.6889   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -1.9416   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    2.2274    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    2.5076    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
 10 17  1  0
 11 18  1  0
M  CHG  2   7   1   9  -1
M  END
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PDB for HMDB0246530 (4-Nitroanisole)

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      -0.000   4.620   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       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   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  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    4    6                                                       
CONECT    3    5    6                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    2    3    8                                                  
CONECT    7    4    5   11                                                  
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1    7                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0246530 (4-Nitroanisole)

COMPND    HMDB0246530
HETATM    1  C1  UNL     1       3.145  -0.543  -0.195  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.316   0.569  -0.010  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.937   0.438   0.023  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.378  -0.813  -0.130  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.988  -0.969  -0.102  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.846   0.115   0.081  1.00  0.00           C  
HETATM    7  N1  UNL     1      -3.247  -0.038   0.112  1.00  0.00           N1+
HETATM    8  O2  UNL     1      -3.744  -1.162  -0.026  1.00  0.00           O  
HETATM    9  O3  UNL     1      -4.040   1.057   0.293  1.00  0.00           O1-
HETATM   10  C6  UNL     1      -1.281   1.370   0.235  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.082   1.513   0.204  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.875  -1.366   0.531  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.201  -0.315   0.005  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.097  -0.959  -1.232  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.030  -1.689  -0.276  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.448  -1.942  -0.220  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.955   2.227   0.379  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.486   2.508   0.328  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   10
CONECT    7    8    8    9
CONECT   10   11   11   17
CONECT   11   18
END
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SMILES for HMDB0246530 (4-Nitroanisole)

COC1=CC=C(C=C1)N(=O)=O
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INCHI for HMDB0246530 (4-Nitroanisole)

InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-MethoxynitrobenzeneChEBI
4-Nitrophenyl methyl etherChEBI
p-MethoxynitrobenzeneChEBI
p-NitroanisoleChEBI
4-NitroanisoleMeSH
Para-nitroanisoleMeSH
Chemical FormulaC7H7NO3
Average Molecular Weight153.137
Monoisotopic Molecular Weight153.042593089
IUPAC Name1-methoxy-4-nitrobenzene
Traditional Namenitroanisole
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)N(=O)=O
InChI Identifier
InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChI KeyBNUHAJGCKIQFGE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrophenyl ethers
Alternative Parents
Substituents
  • Nitrophenyl ether
  • Methoxyaniline
  • Phenoxy compound
  • Nitroaromatic compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • C-nitro compound
  • Organic nitro compound
  • Ether
  • 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 oxygen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP2.05ALOGPS
logP1.76ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.05 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.85 m³·mol⁻¹ChemAxon
Polarizability14.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+129.25330932474
DeepCCS[M-H]-125.42130932474
DeepCCS[M-2H]-162.73130932474
DeepCCS[M+Na]+138.27130932474
AllCCS[M+H]+131.232859911
AllCCS[M+H-H2O]+126.632859911
AllCCS[M+NH4]+135.432859911
AllCCS[M+Na]+136.632859911
AllCCS[M-H]-127.532859911
AllCCS[M+Na-2H]-128.832859911
AllCCS[M+HCOO]-130.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-NitroanisoleCOC1=CC=C(C=C1)N(=O)=O2203.6Standard polar33892256
4-NitroanisoleCOC1=CC=C(C=C1)N(=O)=O1300.5Standard non polar33892256
4-NitroanisoleCOC1=CC=C(C=C1)N(=O)=O1407.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitroanisole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zg3-7900000000-cae9de28ab565a6f94e92021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitroanisole 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 - 4-Nitroanisole 10V, Positive-QTOFsplash10-0udi-0900000000-7c1bc15929bb954f55952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitroanisole 20V, Positive-QTOFsplash10-0006-0900000000-92c97088daaf11f3126d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitroanisole 40V, Positive-QTOFsplash10-005d-2900000000-554a558978742ae1ce7e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitroanisole 10V, Negative-QTOFsplash10-0udi-0900000000-82cc8a9ed2f6ade880bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitroanisole 20V, Negative-QTOFsplash10-0udi-0900000000-ab81fc8a8f3dc3c89a1c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitroanisole 40V, Negative-QTOFsplash10-0udl-3900000000-d680646164fc550528aa2016-08-03Wishart 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 ID21106148
KEGG Compound IDC07555
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNitroanisole
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID1911
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 ]