EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5RP695IQQ3
EPA CompTox	DTXSID301014659

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5RP695IQQ3

EPA CompTox

DTXSID301014659


InChI Key	CIRMGZKUSBCWRL-UHFFFAOYSA-N
Smiles	O=C(O)CCCCCCCC=CC1C(C=CC(CCCCCC)C1CCCCCC)CCCCCCCC(=O)O
InChI	InChI=1/C36H64O4/c1-3-5-7-17-23-31-29-30-32(24-18-13-12-16-22-28-36(39)40)34(33(31)25-19-8-6-4-2)26-20-14-10-9-11-15-21-27-35(37)38/h20,26,29-34H,3-19,21-25,27-28H2,1-2H3,(H,37,38)(H,39,40)

InChI Key

CIRMGZKUSBCWRL-UHFFFAOYSA-N

Smiles

O=C(O)CCCCCCCC=CC1C(C=CC(CCCCCC)C1CCCCCC)CCCCCCCC(=O)O

InChI

InChI=1/C36H64O4/c1-3-5-7-17-23-31-29-30-32(24-18-13-12-16-22-28-36(39)40)34(33(31)25-19-8-6-4-2)26-20-14-10-9-11-15-21-27-35(37)38/h20,26,29-34H,3-19,21-25,27-28H2,1-2H3,(H,37,38)(H,39,40)

Property Name	Value
Molecular Formula	C36H64O4
Molecular Weight	560.48
AlogP	11.15
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	27.0
Polar Surface Area	74.6
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C36H64O4

Molecular Weight

560.48

AlogP

11.15

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

27.0

Polar Surface Area

74.6

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	6144-28-1
NORMAN SUSDAT
FDA SRS	5RP695IQQ3
PubChem	232568

Resources

Reference

CAS NUMBER

6144-28-1

NORMAN SUSDAT

FDA SRS

5RP695IQQ3

PubChem

232568

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

6-(9-CARBOXY-1-NONENYL)-4,5-DIHEXYLCYCLOHEX-2-ENE-1-OCTANOIC ACID

Structure

Physicochemical Descriptors

Cross References