EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0066082

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0066082


InChI Key	QFXYYBXMARTXHI-UHFFFAOYSA-N
Smiles	Oc1c(O)c2c(cc1Br)C1(OS(=O)(=O)c3c1cccc3)c1c(O2)c(O)c(O)c(Br)c1
InChI	InChI=1S/C19H10Br2O8S/c20-10-5-8-17(15(24)13(10)22)28-18-9(6-11(21)14(23)16(18)25)19(8)7-3-1-2-4-12(7)30(26,27)29-19/h1-6,22-25H

InChI Key

QFXYYBXMARTXHI-UHFFFAOYSA-N

Smiles

Oc1c(O)c2c(cc1Br)C1(OS(=O)(=O)c3c1cccc3)c1c(O2)c(O)c(O)c(Br)c1

InChI

InChI=1S/C19H10Br2O8S/c20-10-5-8-17(15(24)13(10)22)28-18-9(6-11(21)14(23)16(18)25)19(8)7-3-1-2-4-12(7)30(26,27)29-19/h1-6,22-25H

Property Name	Value
Molecular Formula	C19H10Br2O8S1
Molecular Weight	555.85
AlogP	4.15
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Polar Surface Area	133.52
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C19H10Br2O8S1

Molecular Weight

555.85

AlogP

4.15

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Polar Surface Area

133.52

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	16574-43-9
NORMAN SUSDAT
PubChem	85495
ChemSpider	77105.0

Resources

Reference

CAS NUMBER

16574-43-9

NORMAN SUSDAT

PubChem

85495

ChemSpider

77105.0

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...

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Last update: Monday, 3 November 2025

SPIRO[3H-2,1-BENZOXATHIOLE-3,9'-[9H]XANTHENE]-3',4',5',6'-TETROL, 2',7'-DIBROMO-, 1,1-DIOXIDE

Structure

Physicochemical Descriptors

Cross References