EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4G3DJV4LPS
EPA CompTox	DTXSID30949539

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4G3DJV4LPS

EPA CompTox

DTXSID30949539


InChI Key	ACFVGWNYKXYWHV-UHFFFAOYSA-N
Smiles	O=C(OC(C)C)CC(C)CCC=C(C)C
InChI	InChI=1/C13H24O2/c1-10(2)7-6-8-12(5)9-13(14)15-11(3)4/h7,11-12H,6,8-9H2,1-5H3

InChI Key

ACFVGWNYKXYWHV-UHFFFAOYSA-N

Smiles

O=C(OC(C)C)CC(C)CCC=C(C)C

InChI

InChI=1/C13H24O2/c1-10(2)7-6-8-12(5)9-13(14)15-11(3)4/h7,11-12H,6,8-9H2,1-5H3

Property Name	Value
Molecular Formula	C13H24O2
Molecular Weight	212.18
AlogP	3.71
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	26.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H24O2

Molecular Weight

212.18

AlogP

3.71

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

26.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	26728-45-0
NORMAN SUSDAT
FDA SRS	4G3DJV4LPS
PubChem	3015311

Resources

Reference

CAS NUMBER

26728-45-0

NORMAN SUSDAT

FDA SRS

4G3DJV4LPS

PubChem

3015311

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ISOPROPYL 3,7-DIMETHYLOCT-6-ENOATE

Structure

Physicochemical Descriptors

Cross References