EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4313O7P4XW
EPA CompTox	DTXSID70889364

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4313O7P4XW

EPA CompTox

DTXSID70889364


InChI Key	WCLNGBQPTVENHV-UHFFFAOYSA-N
Smiles	CCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C
InChI	InChI=1S/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3

InChI Key

WCLNGBQPTVENHV-UHFFFAOYSA-N

Smiles

CCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

InChI

InChI=1S/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3

Property Name	Value
Molecular Formula	C36H62O2
Molecular Weight	526.47
AlogP	10.69
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	26.3
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C36H62O2

Molecular Weight

526.47

AlogP

10.69

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

26.3

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	1182-66-7
NORMAN SUSDAT
FDA SRS	4313O7P4XW
PubChem	14448
ChemSpider	13795.0

Resources

Reference

CAS NUMBER

1182-66-7

NORMAN SUSDAT

FDA SRS

4313O7P4XW

PubChem

14448

ChemSpider

13795.0

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

CHOLESTERYL NONANOATE

Structure

Physicochemical Descriptors

Cross References