Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GG9MT2WWS6
EPA CompTox DTXSID4061177

Structure

InChI Key PECXPZGFZFGDRD-UHFFFAOYSA-N
Smiles Cc1cc(CCl)c(C)cc1
InChI
InChI=1S/C9H11Cl/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11Cl1
Molecular Weight 154.05
AlogP 3.04
Number of Rotational Bond 1.0
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 824-45-3
NORMAN SUSDAT
FDA SRS GG9MT2WWS6
PubChem 69987
ChemSpider 25968.0