EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30948587

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30948587


InChI Key	YNBZQSXWRWAXMV-UHFFFAOYSA-N
Smiles	O=C1OC2(C=3C=CC=CC13)C4=CC(Br)=C(O)C=C4OC5=CC(O)=C(Br)C=C52
InChI	InChI=1/C20H10Br2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H

InChI Key

YNBZQSXWRWAXMV-UHFFFAOYSA-N

Smiles

O=C1OC2(C=3C=CC=CC13)C4=CC(Br)=C(O)C=C4OC5=CC(O)=C(Br)C=C52

InChI

InChI=1/C20H10Br2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H

Property Name	Value
Molecular Formula	C20H10Br2O5
Molecular Weight	487.89
AlogP	5.19
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Polar Surface Area	75.99
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H10Br2O5

Molecular Weight

487.89

AlogP

5.19

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Polar Surface Area

75.99

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	25709-81-3
NORMAN SUSDAT
PubChem	117608

Resources

Reference

CAS NUMBER

25709-81-3

NORMAN SUSDAT

PubChem

117608

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...

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Last update: Monday, 3 November 2025

2',7'-DIBROMO-3',6'-DIHYDROXYSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE

Structure

Physicochemical Descriptors

Cross References