EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60973362

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60973362


InChI Key	JAWWELAUBJOEOF-CBDANFDESA-N
Smiles	O=C1C=C2C(F)CC3C4CC(O)C(O)(C(=O)COC(=O)C)C4(C)CC(O)C3(F)C2(C=C1Br)C
InChI	InChI=1/C23H27BrF2O7/c1-10(27)33-9-19(31)23(32)17(29)6-11-12-4-15(25)13-5-16(28)14(24)7-20(13,2)22(12,26)18(30)8-21(11,23)3/h5,7,11-12,15,17-18,29-30,32H,4,6,8-9H2,1-3H3

InChI Key

JAWWELAUBJOEOF-CBDANFDESA-N

Smiles

O=C1C=C2C(F)CC3C4CC(O)C(O)(C(=O)COC(=O)C)C4(C)CC(O)C3(F)C2(C=C1Br)C

InChI

InChI=1/C23H27BrF2O7/c1-10(27)33-9-19(31)23(32)17(29)6-11-12-4-15(25)13-5-16(28)14(24)7-20(13,2)22(12,26)18(30)8-21(11,23)3/h5,7,11-12,15,17-18,29-30,32H,4,6,8-9H2,1-3H3

Property Name	Value
Molecular Formula	C23H27BrF2O7
Molecular Weight	532.09
AlogP	1.86
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	121.13
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C23H27BrF2O7

Molecular Weight

532.09

AlogP

1.86

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

121.13

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	57781-19-8
NORMAN SUSDAT
PubChem	22810057

Resources

Reference

CAS NUMBER

57781-19-8

NORMAN SUSDAT

PubChem

22810057

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

2-BROMO-6ß,9-DIFLUORO-11ß,16A,17,21-TETRAHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE

Structure

Physicochemical Descriptors

Cross References