EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZAD9OKH9JC
EPA CompTox	DTXSID5040465

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZAD9OKH9JC

EPA CompTox

DTXSID5040465


InChI Key	MBMBGCFOFBJSGT-CHRIZAQASA-N
Smiles	CCC=CCC=CCC=CCC=C/C/C=C/C/C=C/CCC(O)=O
InChI	InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3+,7-6+,10-9+,13-12-,16-15+,19-18+

InChI Key

MBMBGCFOFBJSGT-CHRIZAQASA-N

Smiles

CCC=CCC=CCC=CCC=C/C/C=C/C/C=C/CCC(O)=O

InChI

InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3+,7-6+,10-9+,13-12-,16-15+,19-18+

Property Name	Value
Molecular Formula	C22H32O2
Molecular Weight	328.24
AlogP	6.55
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	37.3
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H32O2

Molecular Weight

328.24

AlogP

6.55

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

37.3

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	6217-54-5
NORMAN SUSDAT
FDA SRS	ZAD9OKH9JC
PubChem	6433873
ChemSpider	4938907.0

Resources

Reference

CAS NUMBER

6217-54-5

NORMAN SUSDAT

FDA SRS

ZAD9OKH9JC

PubChem

6433873

ChemSpider

4938907.0

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

DOCOSAHEXAENOIC ACID

Structure

Physicochemical Descriptors

Cross References