EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70889389

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70889389


InChI Key	XMPIMLRYNVGZIA-PFONDFGASA-N
Smiles	CCCCCCCCC=C/CCCCCCCCOC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C
InChI	InChI=1S/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/b15-14-

InChI Key

XMPIMLRYNVGZIA-PFONDFGASA-N

Smiles

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

InChI

InChI=1S/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/b15-14-

Property Name	Value
Molecular Formula	C46H80O3
Molecular Weight	680.61
AlogP	14.59
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	22.0
Polar Surface Area	35.53
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C46H80O3

Molecular Weight

680.61

AlogP

14.59

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

22.0

Polar Surface Area

35.53

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	17110-51-9
NORMAN SUSDAT
PubChem	6436458
ChemSpider	4941091.0

Resources

Reference

CAS NUMBER

17110-51-9

NORMAN SUSDAT

PubChem

6436458

ChemSpider

4941091.0

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

CHOLEST-5-EN-3BETA-YL (Z)-OCTADEC-9-EN-1-YL CARBONATE

Structure

Physicochemical Descriptors

Cross References