EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7Y7MPZ6563
EPA CompTox	DTXSID40903945

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7Y7MPZ6563

EPA CompTox

DTXSID40903945


InChI Key	UFPQIRYSPUYQHK-WAQVJNLQSA-N
Smiles	CCCCCC=C/CC=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O
InChI	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1

InChI Key

UFPQIRYSPUYQHK-WAQVJNLQSA-N

Smiles

CCCCCC=C/CC=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O

InChI

InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1

Property Name	Value
Molecular Formula	C20H30O3
Molecular Weight	318.22
AlogP	5.2
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	49.83
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H30O3

Molecular Weight

318.22

AlogP

5.2

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

49.83

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	72059-45-1
NORMAN SUSDAT
FDA SRS	7Y7MPZ6563

Resources

Reference

CAS NUMBER

72059-45-1

NORMAN SUSDAT

FDA SRS

7Y7MPZ6563

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

LEUKOTRIENE A4

Structure

Physicochemical Descriptors

Cross References