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Showing metabocard for Nitroethane (HMDB0255646)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:25:55 UTC
Update Date2021-09-26 23:10:39 UTC
HMDB IDHMDB0255646
Secondary Accession NumbersNone
Metabolite Identification
Common NameNitroethane
Description This compound has been identified in human blood as reported by (PMID: 31557052 ). Nitroethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nitroethane 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 HMDB0255646 (Nitroethane)

  Mrv0541 05041408292D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  2  0  0  0  0
M  END
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3D MOL for HMDB0255646 (Nitroethane)

HMDB0255646
     RDKit          3D
Nitroethane
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.0721   -0.3892   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    0.6458    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -0.0802    0.1084 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3660   -1.3240    0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    0.6254    0.1620 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8365   -1.1039   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    0.0504   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -0.9851    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    1.3227   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.2380    0.9745 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
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
M  CHG  2   3   1   5  -1
M  END
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3D SDF for HMDB0255646 (Nitroethane)

  Mrv0541 05041408292D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255646

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3

> <INCHI_KEY>
MCSAJNNLRCFZED-UHFFFAOYSA-N

> <FORMULA>
C2H5NO2

> <MOLECULAR_WEIGHT>
75.0666

> <EXACT_MASS>
75.032028409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.537624345217169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitroethane

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.3763425976666664

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.700481898787729

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
17.336199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitroethane

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0255646 (Nitroethane)

HMDB0255646
     RDKit          3D
Nitroethane
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.0721   -0.3892   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    0.6458    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -0.0802    0.1084 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3660   -1.3240    0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    0.6254    0.1620 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8365   -1.1039   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    0.0504   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -0.9851    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    1.3227   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.2380    0.9745 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
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
M  CHG  2   3   1   5  -1
M  END
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PDB for HMDB0255646 (Nitroethane)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0255646 (Nitroethane)

COMPND    HMDB0255646
HETATM    1  C1  UNL     1       1.072  -0.389  -0.014  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.034   0.646   0.031  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.285  -0.080   0.108  1.00  0.00           N1+
HETATM    4  O1  UNL     1      -1.366  -1.324   0.130  1.00  0.00           O  
HETATM    5  O2  UNL     1      -2.463   0.625   0.162  1.00  0.00           O1-
HETATM    6  H1  UNL     1       0.836  -1.104  -0.850  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.073   0.050  -0.102  1.00  0.00           H  
HETATM    8  H3  UNL     1       1.003  -0.985   0.916  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.013   1.323  -0.848  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.150   1.238   0.974  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4    4    5
END
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SMILES for HMDB0255646 (Nitroethane)

CCN(=O)=O
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INCHI for HMDB0255646 (Nitroethane)

InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-NitroethaneChEBI
NitroethanChEBI
b-LactamGenerator
Β-lactamGenerator
EthylnitronateMeSH
Chemical FormulaC2H5NO2
Average Molecular Weight75.0666
Monoisotopic Molecular Weight75.032028409
IUPAC Namenitroethane
Traditional Namenitroethane
CAS Registry NumberNot Available
SMILES
CCN(=O)=O
InChI Identifier
InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
InChI KeyMCSAJNNLRCFZED-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
KingdomOrganic compounds
Super ClassOrganic 1,3-dipolar compounds
ClassAllyl-type 1,3-dipolar organic compounds
Sub ClassOrganic nitro compounds
Direct ParentC-nitro compounds
Alternative Parents
Substituents
  • C-nitro compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 IDNot Available
KEGG Compound IDC01837
BioCyc IDCPD-12077
BiGG IDNot Available
Wikipedia LinkNitroethane
METLIN IDNot Available
PubChem Compound6587
PDB IDNot Available
ChEBI ID16268
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 ]