EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30424154

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30424154


InChI Key	PPCHNRUZQWLEMF-XBOCNYGYSA-N
Smiles	CCC(CCC=CCC=CCC=CCC=CCCCC(=O)O)O
InChI	InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-

InChI Key

PPCHNRUZQWLEMF-XBOCNYGYSA-N

Smiles

CCC(CCC=CCC=CCC=CCC=CCCCC(=O)O)O

InChI

InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-

Property Name	Value
Molecular Formula	C20H32O3
Molecular Weight	320.24
AlogP	5.19
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	57.53
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H32O3

Molecular Weight

320.24

AlogP

5.19

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

57.53

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	133268-58-3
NORMAN SUSDAT
PubChem	6442778
ChemSpider	4946840.0

Resources

Reference

CAS NUMBER

133268-58-3

NORMAN SUSDAT

PubChem

6442778

ChemSpider

4946840.0

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

18-HETE

Structure

Physicochemical Descriptors

Cross References