EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID101223997

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID101223997


InChI Key	SGDGHSDACFEDOF-BPSSIEEOSA-N
Smiles	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@]12C
InChI	InChI=1S/C21H29BrO4/c1-12(23)20(26)9-7-15-16-5-4-13-10-14(24)6-8-18(13,2)21(16,22)17(25)11-19(15,20)3/h10,15-17,25-26H,4-9,11H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1

InChI Key

SGDGHSDACFEDOF-BPSSIEEOSA-N

Smiles

CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@]12C

InChI

InChI=1S/C21H29BrO4/c1-12(23)20(26)9-7-15-16-5-4-13-10-14(24)6-8-18(13,2)21(16,22)17(25)11-19(15,20)3/h10,15-17,25-26H,4-9,11H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1

Property Name	Value
Molecular Formula	C21H29Br1O4
Molecular Weight	424.12
AlogP	3.33
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	74.6
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H29Br1O4

Molecular Weight

424.12

AlogP

3.33

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

74.6

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	102445-69-2
NORMAN SUSDAT
PubChem	10928025
ChemSpider	9103269.0

Resources

Reference

CAS NUMBER

102445-69-2

NORMAN SUSDAT

PubChem

10928025

ChemSpider

9103269.0

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

(11Β)-9-BROMO-11,17-DIHYDROXYPREGN-4-ENE-3,20-DIONE

Structure

Physicochemical Descriptors

Cross References