EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9BBU89X2LQ
EPA CompTox	DTXSID50862216

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9BBU89X2LQ

EPA CompTox

DTXSID50862216


InChI Key	DTGDZMYNKLTSKC-HKQCOZBKSA-N
Smiles	C1=C2CCCCC2(C)C3CCC4(C)C(CCC4C3C1)C(C)CCCC(C)C
InChI	InChI=1/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h12,19-20,22-25H,6-11,13-18H2,1-5H3

InChI Key

DTGDZMYNKLTSKC-HKQCOZBKSA-N

Smiles

C1=C2CCCCC2(C)C3CCC4(C)C(CCC4C3C1)C(C)CCCC(C)C

InChI

InChI=1/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h12,19-20,22-25H,6-11,13-18H2,1-5H3

Property Name	Value
Molecular Formula	C27H46
Molecular Weight	370.36
AlogP	8.42
Number of Rotational Bond	5.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C27H46

Molecular Weight

370.36

AlogP

8.42

Number of Rotational Bond

5.0

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	570-74-1
NORMAN SUSDAT
FDA SRS	9BBU89X2LQ
PubChem	440663

Resources

Reference

CAS NUMBER

570-74-1

NORMAN SUSDAT

FDA SRS

9BBU89X2LQ

PubChem

440663

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-ENE

Structure

Physicochemical Descriptors

Cross References