Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20913668

Structure

InChI Key QIKQWLYMJZQXFA-UHFFFAOYSA-N
Smiles OC(CC)C(C)C(C)C(C)C(C)(C)C
InChI
InChI=1/C13H28O/c1-8-12(14)10(3)9(2)11(4)13(5,6)7/h9-12,14H,8H2,1-7H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H28O
Molecular Weight 200.21
AlogP 3.71
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 20.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 97752-24-4
NORMAN SUSDAT
PubChem 113419