Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G42R59N31I
EPA CompTox DTXSID40863070

Structure

InChI Key YXAGIRHBJJLWHW-UHFFFAOYSA-N
Smiles CCCCC(CC)C(=O)OCC
InChI
InChI=1S/C10H20O2/c1-4-7-8-9(5-2)10(11)12-6-3/h9H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O2
Molecular Weight 172.15
AlogP 2.77
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 2983-37-1
NORMAN SUSDAT
FDA SRS G42R59N31I
PubChem 102916
ChemSpider 92970.0