EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	R4S7ZGZ9CT
EPA CompTox	DTXSID0023901

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

R4S7ZGZ9CT

EPA CompTox

DTXSID0023901


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	ZOMSMJKLGFBRBS-UHFFFAOYSA-N
Smiles	c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
InChI	InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3

InChI Key

ZOMSMJKLGFBRBS-UHFFFAOYSA-N

Smiles

c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2

InChI

InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3

Property Name	Value
Molecular Formula	C10H12N2O3S1
Molecular Weight	240.06
AlogP	1.21
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	66.48
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H12N2O3S1

Molecular Weight

240.06

AlogP

1.21

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

66.48

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	25057-89-0
NORMAN SUSDAT
FDA SRS	R4S7ZGZ9CT
PubChem	2328
ChemSpider	2238.0

Resources

Reference

CAS NUMBER

25057-89-0

NORMAN SUSDAT

FDA SRS

R4S7ZGZ9CT

PubChem

2328

ChemSpider

2238.0


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).

BENTAZONE

Structure

Physicochemical Descriptors

Cross References