EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	681898L9A8
EPA CompTox	DTXSID101317061

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

681898L9A8

EPA CompTox

DTXSID101317061


InChI Key	MQSDOCWFPKXZGN-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC=CCCCCCCCC
InChI	InChI=1S/C44H86O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-43H2,1-2H3

InChI Key

MQSDOCWFPKXZGN-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC=CCCCCCCCC

InChI

InChI=1S/C44H86O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-43H2,1-2H3

Property Name	Value
Molecular Formula	C44H86O2
Molecular Weight	646.66
AlogP	15.95
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	40.0
Polar Surface Area	26.3
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C44H86O2

Molecular Weight

646.66

AlogP

15.95

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

40.0

Polar Surface Area

26.3

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	18312-32-8
NORMAN SUSDAT
FDA SRS	681898L9A8
PubChem	87579
ChemSpider	5020917.0

Resources

Reference

CAS NUMBER

18312-32-8

NORMAN SUSDAT

FDA SRS

681898L9A8

PubChem

87579

ChemSpider

5020917.0

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

BEHENYL ERUCATE

Structure

Physicochemical Descriptors

Cross References