EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OK78K2PL0J
EPA CompTox	DTXSID6066787

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OK78K2PL0J

EPA CompTox

DTXSID6066787


InChI Key	DHZWALZKPWZSMA-ZCXUNETKSA-N
Smiles	CCCCCCCCCCCCCCOC(=O)CCCCCCCC=C/CCCCCCCC
InChI	InChI=1S/C32H62O2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32(33)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18H,3-16,19-31H2,1-2H3/b18-17-

InChI Key

DHZWALZKPWZSMA-ZCXUNETKSA-N

Smiles

CCCCCCCCCCCCCCOC(=O)CCCCCCCC=C/CCCCCCCC

InChI

InChI=1S/C32H62O2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32(33)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18H,3-16,19-31H2,1-2H3/b18-17-

Property Name	Value
Molecular Formula	C32H62O2
Molecular Weight	478.47
AlogP	11.27
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	28.0
Polar Surface Area	26.3
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C32H62O2

Molecular Weight

478.47

AlogP

11.27

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

28.0

Polar Surface Area

26.3

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	22393-85-7
NORMAN SUSDAT
FDA SRS	OK78K2PL0J
PubChem	5365034
ChemSpider	4517130.0

Resources

Reference

CAS NUMBER

22393-85-7

NORMAN SUSDAT

FDA SRS

OK78K2PL0J

PubChem

5365034

ChemSpider

4517130.0

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 (9Z)-, TETRADECYL ESTER

Structure

Physicochemical Descriptors

Cross References