EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A831ZI6VIM
EPA CompTox	DTXSID2025474

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A831ZI6VIM

EPA CompTox

DTXSID2025474


InChI Key	KEVYVLWNCKMXJX-UHFFFAOYSA-N
Smiles	CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C=C
InChI	InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3

InChI Key

KEVYVLWNCKMXJX-UHFFFAOYSA-N

Smiles

CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C=C

InChI

InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3

Property Name	Value
Molecular Formula	C20H40O1
Molecular Weight	296.31
AlogP	6.36
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	20.23
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H40O1

Molecular Weight

296.31

AlogP

6.36

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

20.23

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	505-32-8
NORMAN SUSDAT
FDA SRS	A831ZI6VIM
PubChem	10453
ChemSpider	10021.0

Resources

Reference

CAS NUMBER

505-32-8

NORMAN SUSDAT

FDA SRS

A831ZI6VIM

PubChem

10453

ChemSpider

10021.0

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

ISOPHYTOL

Structure

Physicochemical Descriptors

Cross References