EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30886798

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30886798


InChI Key	AOXNDJKHXBKZBT-ZZEZOPTASA-N
Smiles	O=C(OCCCCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1/C40H78O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-39H2,1-2H3

InChI Key

AOXNDJKHXBKZBT-ZZEZOPTASA-N

Smiles

O=C(OCCCCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1/C40H78O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-39H2,1-2H3

Property Name	Value
Molecular Formula	C40H78O2
Molecular Weight	590.6
AlogP	14.39
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	36.0
Polar Surface Area	26.3
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C40H78O2

Molecular Weight

590.6

AlogP

14.39

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

36.0

Polar Surface Area

26.3

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	66161-52-2
NORMAN SUSDAT
PubChem	6437101

Resources

Reference

CAS NUMBER

66161-52-2

NORMAN SUSDAT

PubChem

6437101

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...

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

Last update: Monday, 3 November 2025

(Z)-OCTADEC-9-ENYL DOCOSANOATE

Structure

Physicochemical Descriptors

Cross References