EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90240736

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90240736


InChI Key	GNQXIHJIIJLHQI-YYAIDKQPSA-N
Smiles	CCCCOC(=O)C1CCC(CC1)C(=O)OC1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChI	InChI=1S/C31H46O5/c1-4-5-18-35-28(33)20-6-8-21(9-7-20)29(34)36-27-13-12-25-24-11-10-22-19-23(32)14-16-30(22,2)26(24)15-17-31(25,27)3/h19-21,24-27H,4-18H2,1-3H3/t20-,21+,24-,25-,26+,27-,30-,31-/m0/s1

InChI Key

GNQXIHJIIJLHQI-YYAIDKQPSA-N

Smiles

CCCCOC(=O)C1CCC(CC1)C(=O)OC1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

InChI

InChI=1S/C31H46O5/c1-4-5-18-35-28(33)20-6-8-21(9-7-20)29(34)36-27-13-12-25-24-11-10-22-19-23(32)14-16-30(22,2)26(24)15-17-31(25,27)3/h19-21,24-27H,4-18H2,1-3H3/t20-,21+,24-,25-,26+,27-,30-,31-/m0/s1

Property Name	Value
Molecular Formula	C31H46O5
Molecular Weight	498.33
AlogP	6.58
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	69.67
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C31H46O5

Molecular Weight

498.33

AlogP

6.58

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

69.67

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	94134-95-9
NORMAN SUSDAT
PubChem	44152179
ChemSpider	21166877.0

Resources

Reference

CAS NUMBER

94134-95-9

NORMAN SUSDAT

PubChem

44152179

ChemSpider

21166877.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

(17BETA)-17-(((4-(BUTOXYCARBONYL)CYCLOHEXYL)CARBONYL)OXY)ANDROST-4-EN-3-ONE

Structure

Physicochemical Descriptors

Cross References