Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30869102

Structure

InChI Key HIMHBQQZMDPFSB-UHFFFAOYSA-N
Smiles CCCCC(CC)OCC(O)=O
InChI
InChI=1S/C9H18O3/c1-3-5-6-8(4-2)12-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O3
Molecular Weight 174.13
AlogP 2.06
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 46.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 92759-90-5
NORMAN SUSDAT
PubChem 175522
ChemSpider 152925.0