EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	58D45D7T5H
EPA CompTox	DTXSID40208841

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

58D45D7T5H

EPA CompTox

DTXSID40208841


InChI Key	GGCLNOIGPMGLDB-GYKMGIIDSA-N
Smiles	CC(C)CCCC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C
InChI	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23+,24+,25-,26-,27-/m1/s1

InChI Key

GGCLNOIGPMGLDB-GYKMGIIDSA-N

Smiles

CC(C)CCCC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C

InChI

InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23+,24+,25-,26-,27-/m1/s1

Property Name	Value
Molecular Formula	C27H44O1
Molecular Weight	384.34
AlogP	7.6
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	17.07
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C27H44O1

Molecular Weight

384.34

AlogP

7.6

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

17.07

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	601-54-7
NORMAN SUSDAT
FDA SRS	58D45D7T5H
PubChem	9908107
ChemSpider	2005974.0

Resources

Reference

CAS NUMBER

601-54-7

NORMAN SUSDAT

FDA SRS

58D45D7T5H

PubChem

9908107

ChemSpider

2005974.0

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-3-ONE

Structure

Physicochemical Descriptors

Cross References