ISDA: 7ZBV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ITO

IUPAC Name: [6,7-bis(chloranyl)-3-phosphono-quinoxalin-2-yl]phosphonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2nccnc2c1

InChI: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H

InChI Key: XSCHRSMBECNVNS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H6 Cl2 N2 O6 P2

Molecular weight: 358.997

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 4

Rotatable Bonds: 6

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[6,7-bis(chloranyl)-3-phosphono-quinoxalin-2-yl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C8H6Cl2N2O6P2/c9-3-1-5-6(2-4(3)10)12-8(20(16,17)18)7(11-5)19(13,14)15/h1-2H,(H2,13,14,15)(H2,16,17,18)
InChIKey	InChI	1.06	BHYCREODMJPRFJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[P](O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1[P](O)(O)=O
SMILES	CACTVS	3.385	O[P](O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c2c(cc(c1Cl)Cl)nc(c(n2)P(=O)(O)O)P(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	c1c2c(cc(c1Cl)Cl)nc(c(n2)P(=O)(O)O)P(=O)(O)O

Chemical Database Mapping

Database	Reference ID
PubChem	165416386