Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 86W2G0JA5Q
EPA CompTox DTXSID4025741

Structure

InChI Key BWWHTIHDQBHTHP-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(cccc1)C(=O)Cl
InChI
InChI=1S/C7H4ClNO3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl1N1O3
Molecular Weight 184.99
AlogP 1.97
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 60.21
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 610-14-0
NORMAN SUSDAT
FDA SRS 86W2G0JA5Q
PubChem 11875
ChemSpider 11382.0