EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D5E6VT6I0E
EPA CompTox	DTXSID80884981

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D5E6VT6I0E

EPA CompTox

DTXSID80884981


InChI Key	YYDZACXIVKPEAI-ZPHPHTNESA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC=C/CCCCCCCC
InChI	InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-35H2,1-2H3/b19-17-

InChI Key

YYDZACXIVKPEAI-ZPHPHTNESA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC=C/CCCCCCCC

InChI

InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-35H2,1-2H3/b19-17-

Property Name	Value
Molecular Formula	C36H70O2
Molecular Weight	534.54
AlogP	12.83
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	32.0
Polar Surface Area	26.3
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C36H70O2

Molecular Weight

534.54

AlogP

12.83

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

32.0

Polar Surface Area

26.3

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	17673-50-6
NORMAN SUSDAT
FDA SRS	D5E6VT6I0E
PubChem	5367704
ChemSpider	4519190.0

Resources

Reference

CAS NUMBER

17673-50-6

NORMAN SUSDAT

FDA SRS

D5E6VT6I0E

PubChem

5367704

ChemSpider

4519190.0

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

OCTADECANOIC ACID, (9Z)-9-OCTADECEN-1-YL ESTER

Structure

Physicochemical Descriptors

Cross References