EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6067703

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6067703


InChI Key	KUQNCHZOCSYKOR-UHFFFAOYSA-N
Smiles	Oc1c(O)c2c(cc1)c(c1ccccc1S(=O)(=O)[O-])c1ccc(=O)c(O)c1o2
InChI	InChI=1S/C19H12O8S/c20-12-7-5-10-15(9-3-1-2-4-14(9)28(24,25)26)11-6-8-13(21)17(23)19(11)27-18(10)16(12)22/h1-8,20,22-23H,(H,24,25,26)

InChI Key

KUQNCHZOCSYKOR-UHFFFAOYSA-N

Smiles

Oc1c(O)c2c(cc1)c(c1ccccc1S(=O)(=O)[O-])c1ccc(=O)c(O)c1o2

InChI

InChI=1S/C19H12O8S/c20-12-7-5-10-15(9-3-1-2-4-14(9)28(24,25)26)11-6-8-13(21)17(23)19(11)27-18(10)16(12)22/h1-8,20,22-23H,(H,24,25,26)

Property Name	Value
Molecular Formula	C19H12O8S1
Molecular Weight	400.03
AlogP	2.93
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	145.27
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C19H12O8S1

Molecular Weight

400.03

AlogP

2.93

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

145.27

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	32638-88-3
NORMAN SUSDAT
PubChem	94437
ChemSpider	85224.0

Resources

Reference

CAS NUMBER

32638-88-3

NORMAN SUSDAT

PubChem

94437

ChemSpider

85224.0

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, 1,1-DIOXIDE

Structure

Physicochemical Descriptors

Cross References