Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonyl compounds
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonyl compounds
Alternative Parents	Pyridazinones Sulfones Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzenesulfonyl group - Pyridazinone - Pyridazine - Sulfone - Heteroaromatic compound - Sulfonyl - Lactam - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

AKR1B1 Tclin Aldose reductase (2 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AKR1B1 Tclin Aldose reductase (1404 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	236.250 g/mol
XLogP3	0.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	236.026 Da
Monoisotopic Mass	236.026 Da
Topological Polar Surface Area	84.000 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	439.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Solution Calculators

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Reviews

Canonical Smiles	C1=CC=C(C=C1)S(=O)(=O)C2=NNC(=O)C=C2
IUPAC Name	3-(benzenesulfonyl)-1H-pyridazin-6-one
InChIKey	ZICCKDUVBPQRQT-UHFFFAOYSA-N
INCHI	1S/C10H8N2O3S/c13-9-6-7-10(12-11-9)16(14,15)8-4-2-1-3-5-8/h1-7H,(H,11,13)
Isomeric SMILES	C1=CC=C(C=C1)S(=O)(=O)C2=NNC(=O)C=C2
PubChem CID	11701437
Molecular Weight	236.25

6-(Benzenesulfonyl)-2,3-dihydropyridazin-3-one , CAS No.141060-78-8

Specifications