EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID80240528

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID80240528


InChI Key	ZCXGMSGCBDSEOY-UHFFFAOYSA-N
Smiles	O=S(=O)(O)c1nc2ccccc2s1
InChI	InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)

InChI Key

ZCXGMSGCBDSEOY-UHFFFAOYSA-N

Smiles

O=S(=O)(O)c1nc2ccccc2s1

InChI

InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)

Property Name	Value
Molecular Formula	C7H5N1O3S2
Molecular Weight	214.97
AlogP	1.54
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	67.26
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H5N1O3S2

Molecular Weight

214.97

AlogP

1.54

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

67.26

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	941-57-1
NORMAN SUSDAT
PubChem	30647
ChemSpider	28443.0

Resources

Reference

CAS NUMBER

941-57-1

NORMAN SUSDAT

PubChem

30647

ChemSpider

28443.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

BENZOTHIAZOLE-2-SULFONIC ACID

Structure

Physicochemical Descriptors

Cross References