EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10990403

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10990403


InChI Key	XCYQOBFKQPQEMV-UHFFFAOYSA-N
Smiles	O=C(OCC(CC)CCCC)CCC(=O)C
InChI	InChI=1/C13H24O3/c1-4-6-7-12(5-2)10-16-13(15)9-8-11(3)14/h12H,4-10H2,1-3H3

InChI Key

XCYQOBFKQPQEMV-UHFFFAOYSA-N

Smiles

O=C(OCC(CC)CCCC)CCC(=O)C

InChI

InChI=1/C13H24O3/c1-4-6-7-12(5-2)10-16-13(15)9-8-11(3)14/h12H,4-10H2,1-3H3

Property Name	Value
Molecular Formula	C13H24O3
Molecular Weight	228.17
AlogP	3.12
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	43.37
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H24O3

Molecular Weight

228.17

AlogP

3.12

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

43.37

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	70158-20-2
NORMAN SUSDAT
PubChem	3017991

Resources

Reference

CAS NUMBER

70158-20-2

NORMAN SUSDAT

PubChem

3017991

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-ETHYLHEXYL 4-OXOVALERATE

Structure

Physicochemical Descriptors

Cross References