Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 254E010EX1
EPA CompTox DTXSID2067747

Structure

InChI Key TZHHLZDMODPXGC-UHFFFAOYSA-N
Smiles CC(C)(C)c1ccc(OC(=O)Cl)cc1
InChI
InChI=1S/C11H13ClO2/c1-11(2,3)8-4-6-9(7-5-8)14-10(12)13/h4-7H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13Cl1O2
Molecular Weight 212.06
AlogP 3.72
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 33129-84-9
NORMAN SUSDAT
FDA SRS 254E010EX1
PubChem 118399
ChemSpider 105820.0