EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form


InChI Key	QHTMZVKRYQAWHB-CLFAGFIQSA-N
Smiles	CCCCCCCC/C=CCCCCCCCC(=O)OCCCCOC(=O)CCCCCCC/C=CCCCCCCCC
InChI	InChI=1S/C40H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39(41)43-37-33-34-38-44-40(42)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3/b19-17-,20-18-

InChI Key

QHTMZVKRYQAWHB-CLFAGFIQSA-N

Smiles

CCCCCCCC/C=CCCCCCCCC(=O)OCCCCOC(=O)CCCCCCC/C=CCCCCCCCC

InChI

InChI=1S/C40H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39(41)43-37-33-34-38-44-40(42)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3/b19-17-,20-18-

Property Name	Value
Molecular Formula	C40H74O4
Molecular Weight	618.56
AlogP	12.93
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	35.0
Polar Surface Area	52.6
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C40H74O4

Molecular Weight

618.56

AlogP

12.93

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

35.0

Polar Surface Area

52.6

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	39903-07-6
NORMAN SUSDAT
PubChem	87250658

Resources

Reference

CAS NUMBER

39903-07-6

NORMAN SUSDAT

PubChem

87250658

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

DIESTER OF OLEIC ACID WITH 1,4-BUTANDIOL

Structure

Physicochemical Descriptors

Cross References