EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3068883

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3068883


InChI Key	CBWMVXMQKDYZDQ-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCOC(=O)/C=CC(=O)OCCCCCCC(C)C
InChI	InChI=1S/C22H40O4/c1-19(2)13-9-5-7-11-17-25-21(23)15-16-22(24)26-18-12-8-6-10-14-20(3)4/h15-16,19-20H,5-14,17-18H2,1-4H3/b16-15-

InChI Key

CBWMVXMQKDYZDQ-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCOC(=O)/C=CC(=O)OCCCCCCC(C)C

InChI

InChI=1S/C22H40O4/c1-19(2)13-9-5-7-11-17-25-21(23)15-16-22(24)26-18-12-8-6-10-14-20(3)4/h15-16,19-20H,5-14,17-18H2,1-4H3/b16-15-

Property Name	Value
Molecular Formula	C22H40O4
Molecular Weight	368.29
AlogP	5.84
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	16.0
Polar Surface Area	52.6
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H40O4

Molecular Weight

368.29

AlogP

5.84

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

16.0

Polar Surface Area

52.6

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	53817-54-2
NORMAN SUSDAT
PubChem	104616
ChemSpider	21161557.0

Resources

Reference

CAS NUMBER

53817-54-2

NORMAN SUSDAT

PubChem

104616

ChemSpider

21161557.0

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...

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Last update: Monday, 3 November 2025

2-BUTENEDIOIC ACID (2Z)-, DIISONONYL ESTER

Structure

Physicochemical Descriptors

Cross References