EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JGD5498E0G
EPA CompTox	DTXSID40241258

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JGD5498E0G

EPA CompTox

DTXSID40241258


InChI Key	QSPIWLSLJAVCNC-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
InChI	InChI=1S/C38H76O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-32-35-38(39)40-36-33-30-27-24-21-18-19-22-25-28-31-34-37(2)3/h37H,4-36H2,1-3H3

InChI Key

QSPIWLSLJAVCNC-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C38H76O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-32-35-38(39)40-36-33-30-27-24-21-18-19-22-25-28-31-34-37(2)3/h37H,4-36H2,1-3H3

Property Name	Value
Molecular Formula	C38H76O2
Molecular Weight	564.58
AlogP	13.69
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	34.0
Polar Surface Area	26.3
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C38H76O2

Molecular Weight

564.58

AlogP

13.69

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

34.0

Polar Surface Area

26.3

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	94247-28-6
NORMAN SUSDAT
FDA SRS	JGD5498E0G
PubChem	44148920
ChemSpider	31149876.0

Resources

Reference

CAS NUMBER

94247-28-6

NORMAN SUSDAT

FDA SRS

JGD5498E0G

PubChem

44148920

ChemSpider

31149876.0

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

ISOCETYL BEHENATE

Structure

Physicochemical Descriptors

Cross References