Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EQT3V044TW
EPA CompTox DTXSID5044441

Structure

InChI Key VQRBXYBBGHOGFT-UHFFFAOYSA-N
Smiles Cc1c(CCl)cccc1
InChI
InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1
Molecular Weight 140.04
AlogP 2.73
Number of Rotational Bond 1.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 552-45-4
NORMAN SUSDAT
FDA SRS EQT3V044TW
PubChem 11093
ChemSpider 10621.0