EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9067774

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9067774


InChI Key	SCSIKTWVGSGLCV-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChI	InChI=1S/C40H78O4/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/h3-38H2,1-2H3

InChI Key

SCSIKTWVGSGLCV-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C40H78O4/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/h3-38H2,1-2H3

Property Name	Value
Molecular Formula	C40H78O4
Molecular Weight	622.59
AlogP	13.38
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	37.0
Polar Surface Area	52.6
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C40H78O4

Molecular Weight

622.59

AlogP

13.38

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

37.0

Polar Surface Area

52.6

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	33587-21-2
NORMAN SUSDAT
PubChem	118504
ChemSpider	88886.0

Resources

Reference

CAS NUMBER

33587-21-2

NORMAN SUSDAT

PubChem

118504

ChemSpider

88886.0

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

OCTADECANOIC ACID, 1,4-BUTANEDIYL ESTER

Structure

Physicochemical Descriptors

Cross References