Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I670DAL4SZ
EPA CompTox DTXSID0049028

Structure

InChI Key MXOAEAUPQDYUQM-UHFFFAOYSA-N
Smiles OCC(O)COc1ccc(Cl)cc1
InChI
InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11Cl1O3
Molecular Weight 202.04
AlogP 1.07
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 49.69
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 104-29-0
NORMAN SUSDAT
FDA SRS I670DAL4SZ
PubChem 7697
ChemSpider 7411.0