EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9393H2PNQ9
EPA CompTox	DTXSID7035301

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9393H2PNQ9

EPA CompTox

DTXSID7035301


InChI Key	VVJPJXKHBZNADP-ZSTZHTMOSA-N
Smiles	CCCC/C=CCCCCCCCC/C=C/CCOC(=O)C
InChI	InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7,16-17H,3-5,8-15,18-19H2,1-2H3/b7-6-,17-16+

InChI Key

VVJPJXKHBZNADP-ZSTZHTMOSA-N

Smiles

CCCC/C=CCCCCCCCC/C=C/CCOC(=O)C

InChI

InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7,16-17H,3-5,8-15,18-19H2,1-2H3/b7-6-,17-16+

Property Name	Value
Molecular Formula	C20H36O2
Molecular Weight	308.27
AlogP	6.36
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	15.0
Polar Surface Area	26.3
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H36O2

Molecular Weight

308.27

AlogP

6.36

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

15.0

Polar Surface Area

26.3

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	53120-26-6
NORMAN SUSDAT
FDA SRS	9393H2PNQ9
PubChem	5363259
ChemSpider	4515627.0

Resources

Reference

CAS NUMBER

53120-26-6

NORMAN SUSDAT

FDA SRS

9393H2PNQ9

PubChem

5363259

ChemSpider

4515627.0

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

(E,Z)-3,13-OCTADECADIEN-1-OL ACETATE

Structure

Physicochemical Descriptors

Cross References