EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DQ4H4WBM7S
EPA CompTox	DTXSID7073199

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DQ4H4WBM7S

EPA CompTox

DTXSID7073199


InChI Key	WSQHMHDYNAVUJQ-UHFFFAOYSA-N
Smiles	CCCCCCCC/C(=C(I)/CCCCCCCCCCCC(=O)OCC)/I
InChI	InChI=1S/C24H44I2O2/c1-3-5-6-7-13-16-19-22(25)23(26)20-17-14-11-9-8-10-12-15-18-21-24(27)28-4-2/h3-21H2,1-2H3/b23-22+

InChI Key

WSQHMHDYNAVUJQ-UHFFFAOYSA-N

Smiles

CCCCCCCC/C(=C(I)/CCCCCCCCCCCC(=O)OCC)/I

InChI

InChI=1S/C24H44I2O2/c1-3-5-6-7-13-16-19-22(25)23(26)20-17-14-11-9-8-10-12-15-18-21-24(27)28-4-2/h3-21H2,1-2H3/b23-22+

Property Name	Value
Molecular Formula	C24H44I2O2
Molecular Weight	618.14
AlogP	9.67
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	26.3
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C24H44I2O2

Molecular Weight

618.14

AlogP

9.67

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

26.3

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	74398-57-5
NORMAN SUSDAT
FDA SRS	DQ4H4WBM7S
PubChem	11425
ChemSpider	2297330.0

Resources

Reference

CAS NUMBER

74398-57-5

NORMAN SUSDAT

FDA SRS

DQ4H4WBM7S

PubChem

11425

ChemSpider

2297330.0

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

13-DOCOSENOIC ACID, 13,14-DIIODO-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References