EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80976850

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80976850


InChI Key	ONLDLCRQNRBPRP-RPRRAYFGSA-N
Smiles	O=C1C=CC2(C(=C1)CCC3C4CC(C)C(Br)(C(=O)COC(=O)C)C4(C)CC(O)C32Br)C
InChI	InChI=1/C24H30Br2O5/c1-13-9-18-17-6-5-15-10-16(28)7-8-21(15,3)24(17,26)19(29)11-22(18,4)23(13,25)20(30)12-31-14(2)27/h7-8,10,13,17-19,29H,5-6,9,11-12H2,1-4H3

InChI Key

ONLDLCRQNRBPRP-RPRRAYFGSA-N

Smiles

O=C1C=CC2(C(=C1)CCC3C4CC(C)C(Br)(C(=O)COC(=O)C)C4(C)CC(O)C32Br)C

InChI

InChI=1/C24H30Br2O5/c1-13-9-18-17-6-5-15-10-16(28)7-8-21(15,3)24(17,26)19(29)11-22(18,4)23(13,25)20(30)12-31-14(2)27/h7-8,10,13,17-19,29H,5-6,9,11-12H2,1-4H3

Property Name	Value
Molecular Formula	C24H30Br2O5
Molecular Weight	556.05
AlogP	4.29
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	80.67
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H30Br2O5

Molecular Weight

556.05

AlogP

4.29

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

80.67

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	61339-40-0
NORMAN SUSDAT
PubChem	22798237

Resources

Reference

CAS NUMBER

61339-40-0

NORMAN SUSDAT

PubChem

22798237

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

9,17-DIBROMO-11ß,21-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE

Structure

Physicochemical Descriptors

Cross References