ISDA: 8H7M

WYS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WYS

IUPAC Name: parathion

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H14 N O5 P S

Molecular weight: 291.261

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 9

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	O,O-diethyl O-(4-nitrophenyl) phosphorothioate
OpenEye OEToolkits	3.1.0.0	diethoxy-(4-nitrophenoxy)-sulfanylidene-$l^{5}-phosphane

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC
InChI	InChI	1.06	InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
InChIKey	InChI	1.06	LCCNCVORNKJIRZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCO[P](=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O
SMILES	CACTVS	3.385	CCO[P](=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	991
ChEBI	27928
ZINC	ZINC000000896311
SureChEMBL	SCHEMBL26857
HMDB	HMDB0001355