EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40976851

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40976851


InChI Key	PYWORDXOTRDYQA-WMHQAVGRSA-N
Smiles	O=C1C=CC2(C(=C1)CCC3C4CC(C)C(Br)(C(=O)COC(=O)C)C4(C)CC5OC532)C
InChI	InChI=1/C24H29BrO5/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)24(17)20(30-24)11-22(18,4)23(13,25)19(28)12-29-14(2)26/h7-8,10,13,17-18,20H,5-6,9,11-12H2,1-4H3

InChI Key

PYWORDXOTRDYQA-WMHQAVGRSA-N

Smiles

O=C1C=CC2(C(=C1)CCC3C4CC(C)C(Br)(C(=O)COC(=O)C)C4(C)CC5OC532)C

InChI

InChI=1/C24H29BrO5/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)24(17)20(30-24)11-22(18,4)23(13,25)19(28)12-29-14(2)26/h7-8,10,13,17-18,20H,5-6,9,11-12H2,1-4H3

Property Name	Value
Molecular Formula	C24H29BrO5
Molecular Weight	476.12
AlogP	3.94
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	72.97
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H29BrO5

Molecular Weight

476.12

AlogP

3.94

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

72.97

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	61339-41-1
NORMAN SUSDAT
PubChem	20841901

Resources

Reference

CAS NUMBER

61339-41-1

NORMAN SUSDAT

PubChem

20841901

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

17-BROMO-9ß,11ß-EPOXY-21-HYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE

Structure

Physicochemical Descriptors

Cross References