EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	44JHK6G39Q
EPA CompTox	DTXSID101031956

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

44JHK6G39Q

EPA CompTox

DTXSID101031956


InChI Key	JSFATNQSLKRBCI-VAEKSGALSA-N
Smiles	CCCCC[C@H](O)C=CC=C/C/C=CCC=C/CCCC(O)=O
InChI	InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1

InChI Key

JSFATNQSLKRBCI-VAEKSGALSA-N

Smiles

CCCCC[C@H](O)C=CC=C/C/C=CCC=C/CCCC(O)=O

InChI

InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1

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	54845-95-3
NORMAN SUSDAT
FDA SRS	44JHK6G39Q

Resources

Reference

CAS NUMBER

54845-95-3

NORMAN SUSDAT

FDA SRS

44JHK6G39Q

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

15(S)-HETE

Structure

Physicochemical Descriptors

Cross References