Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H7P27SAY3P
EPA CompTox DTXSID30160702

Structure

InChI Key OKOSGBYZOWWAPH-UHFFFAOYSA-N
Smiles Cc1cc(c(Cl)cc1N)[N+](=O)[O-]
InChI
InChI=1S/C7H7ClN2O2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Cl1N2O2
Molecular Weight 186.02
AlogP 2.14
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 69.16
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 13852-51-2
NORMAN SUSDAT
FDA SRS H7P27SAY3P
PubChem 83772
ChemSpider 5802.0