Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Halobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Iodobenzenes
Alternative Parents	Aryl iodides Organooxygen compounds Organoiodides Organic nitrogen compounds Hydrochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Iodobenzene - Aryl iodide - Aryl halide - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organoiodide - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
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)

IDO1 Tchem Indoleamine 2,3-dioxygenase 1 (1 Activities)

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

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	285.510 g/mol
XLogP3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	284.942 Da
Monoisotopic Mass	284.942 Da
Topological Polar Surface Area	35.300 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	99.600
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	2

Solution Calculators

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Reviews

Canonical Smiles	C1=CC=C(C(=C1)CON)I.Cl
IUPAC Name	O-[(2-iodophenyl)methyl]hydroxylamine;hydrochloride
InChIKey	VTIQMKPRPSMRJT-UHFFFAOYSA-N
INCHI	1S/C7H8INO.ClH/c8-7-4-2-1-3-6(7)5-10-9;/h1-4H,5,9H2;1H
Isomeric SMILES	C1=CC=C(C(=C1)CON)I.Cl
PubChem CID	45158558
Molecular Weight	285.51

O-(2-Iodobenzyl)hydroxylamine hydrochloride , CAS No.854382-33-5

Specifications