Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NUN24M26SW
EPA CompTox DTXSID30205243

Structure

InChI Key YRZKSSFRGXBQKU-UHFFFAOYSA-N
Smiles COc1c(OC(=O)C)ccc(c1)C(=O)Cl
InChI
InChI=1S/C10H9ClO4/c1-6(12)15-8-4-3-7(10(11)13)5-9(8)14-2/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9Cl1O4
Molecular Weight 228.02
AlogP 2.0
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 52.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 56681-66-4
NORMAN SUSDAT
FDA SRS NUN24M26SW
PubChem 92497
ChemSpider 83507.0