Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8077WHL3XK
EPA CompTox DTXSID80233531

Structure

InChI Key XYRDGCCCBJITBH-UHFFFAOYSA-N
Smiles Cc1c(O)c(Cl)c(N)cc1
InChI
InChI=1S/C7H8ClNO/c1-4-2-3-5(9)6(8)7(4)10/h2-3,10H,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8Cl1N1O1
Molecular Weight 157.03
AlogP 1.94
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 46.25
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 84540-50-1
NORMAN SUSDAT
FDA SRS 8077WHL3XK
PubChem 157641
ChemSpider 138719.0