Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I4JTX7Z7U2
EPA CompTox DTXSID0020315

Structure

InChI Key LFHISGNCFUNFFM-UHFFFAOYSA-N
Smiles [O-][N+](=O)C(Cl)(Cl)Cl
InChI
InChI=1S/CCl3NO2/c2-1(3,4)5(6)7

Physicochemical Descriptors

Property Name Value
Molecular Formula C1Cl3N1O2
Molecular Weight 162.9
AlogP 1.59
Hydrogen Bond Acceptor 2.0
Polar Surface Area 43.14
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 76-06-2
NORMAN SUSDAT
FDA SRS I4JTX7Z7U2
PubChem 6423
ChemSpider 13861343.0