EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UF7402J14A
EPA CompTox	DTXSID60887970

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UF7402J14A

EPA CompTox

DTXSID60887970


InChI Key	SDYPTODXHIAHDF-KAMYIIQDSA-N
Smiles	CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)OC(C)C
InChI	InChI=1S/C21H40O3/c1-4-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)24-19(2)3/h11,14,19-20,22H,4-10,12-13,15-18H2,1-3H3/b14-11-/t20-/m1/s1

InChI Key

SDYPTODXHIAHDF-KAMYIIQDSA-N

Smiles

CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)OC(C)C

InChI

InChI=1S/C21H40O3/c1-4-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)24-19(2)3/h11,14,19-20,22H,4-10,12-13,15-18H2,1-3H3/b14-11-/t20-/m1/s1

Property Name	Value
Molecular Formula	C21H40O3
Molecular Weight	340.3
AlogP	5.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	46.53
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H40O3

Molecular Weight

340.3

AlogP

5.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

46.53

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	71685-99-9
NORMAN SUSDAT
FDA SRS	UF7402J14A
ChemSpider	4945932.0

Resources

Reference

CAS NUMBER

71685-99-9

NORMAN SUSDAT

FDA SRS

UF7402J14A

ChemSpider

4945932.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

9-OCTADECENOIC ACID, 12-HYDROXY-, 1-METHYLETHYL ESTER, (9Z,12R)-

Structure

Physicochemical Descriptors

Cross References