Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key WBBJCIOCSVFCNI-UHFFFAOYSA-N
Smiles O=C(C1=CC(I)=CC=C1Cl)C1C=CC(=CC=1)OC1COCC1
InChI
InChI=1S/C17H14ClIO3/c18-16-6-3-12(19)9-15(16)17(20)11-1-4-13(5-2-11)22-14-7-8-21-10-14/h1-6,9,14H,7-8,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14Cl1I1O3
Molecular Weight 427.97
AlogP 4.34
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 915095-87-3
NORMAN SUSDAT
ChemSpider 72380681.0