EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30175038

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30175038


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


InChI Key	XNCHCTURBIVYBC-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)ON=C(C#N)C#N
InChI	InChI=1S/C10H7N3O3S/c1-8-2-4-10(5-3-8)17(14,15)16-13-9(6-11)7-12/h2-5H,1H3

InChI Key

XNCHCTURBIVYBC-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)ON=C(C#N)C#N

InChI

InChI=1S/C10H7N3O3S/c1-8-2-4-10(5-3-8)17(14,15)16-13-9(6-11)7-12/h2-5H,1H3

Property Name	Value
Molecular Formula	C10H7N3O3S1
Molecular Weight	249.02
AlogP	1.1
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	103.31
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H7N3O3S1

Molecular Weight

249.02

AlogP

1.1

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

3.0

Polar Surface Area

103.31

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	20893-01-0
NORMAN SUSDAT
PubChem	88722
ChemSpider	79895.0

Resources

Reference

CAS NUMBER

20893-01-0

NORMAN SUSDAT

PubChem

88722

ChemSpider

79895.0


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).

((((4-METHYLPHENYL)SULPHONYL)OXY)IMINO)MALONONITRILE

Structure

Physicochemical Descriptors

Cross References