EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A68S9UI39D
EPA CompTox	DTXSID3066974

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A68S9UI39D

EPA CompTox

DTXSID3066974


InChI Key	GAQPWOABOQGPKA-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C40H80O2/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/h3-39H2,1-2H3

InChI Key

GAQPWOABOQGPKA-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C40H80O2/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/h3-39H2,1-2H3

Property Name	Value
Molecular Formula	C40H80O2
Molecular Weight	592.62
AlogP	14.61
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	37.0
Polar Surface Area	26.3
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C40H80O2

Molecular Weight

592.62

AlogP

14.61

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

37.0

Polar Surface Area

26.3

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	24271-12-3
NORMAN SUSDAT
FDA SRS	A68S9UI39D
PubChem	90435
ChemSpider	81650.0

Resources

Reference

CAS NUMBER

24271-12-3

NORMAN SUSDAT

FDA SRS

A68S9UI39D

PubChem

90435

ChemSpider

81650.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

STEARYL BEHENATE

Structure

Physicochemical Descriptors

Cross References