Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U5BDB081FM
EPA CompTox DTXSID90864931

Structure

InChI Key KDPXOGYCOOUWOS-UHFFFAOYSA-N
Smiles O=C(OCCCCCC)C(O)C
InChI
InChI=1/C9H18O3/c1-3-4-5-6-7-12-9(11)8(2)10/h8,10H,3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O3
Molecular Weight 174.13
AlogP 1.49
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 46.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 20279-51-0
NORMAN SUSDAT
FDA SRS U5BDB081FM
PubChem 519757