MONO(2-ETHYL-5-OXOHEXYL)PHTHALATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7J8J8977X9
EPA CompTox DTXSID00865994

Structure

InChI Key HCWNFKHKKHNSSL-UHFFFAOYSA-N
Smiles CCC(CCC(C)=O)COC(=O)C1=CC=CC=C1C(O)=O
InChI
InChI=1/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20O5
Molecular Weight 292.13
AlogP 2.94
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 80.67
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 40321-98-0
NORMAN SUSDAT
FDA SRS 7J8J8977X9
CONTENTS