ContaminantDB: Nitroscanate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 06:40:55 UTC

Update Date

2016-11-09 01:16:06 UTC

Accession Number

CHEM019992

Identification

Common Name

Nitroscanate

Class

Small Molecule

Description

Nitroscanate (trade name Lopatol) is an anthelmintic drug used in veterinary medicine to treat Toxocara canis, Toxascaris leonina, Ancylostoma caninum, Uncinaria stenocephala, Taenia, and Dipylidium caninum (roundworms, hookworms and tapeworms).

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Nitroscanic acid	Generator
4-Nitro-4'-isothiocyanodiphenyl ether	MeSH
Lapatol	MeSH
CGA-23654nitroscanate	ChEMBL
CGA-23654nitroscanic acid	Generator
Nitroscanate	MeSH

Chemical Formula

C₁₃H₈N₂O₃S

Average Molecular Mass

272.280 g/mol

Monoisotopic Mass

272.026 g/mol

CAS Registry Number

19881-18-6

IUPAC Name

1-isothiocyanato-4-(4-nitrophenoxy)benzene

Traditional Name

1-isothiocyanato-4-(4-nitrophenoxy)benzene

SMILES

O=N(=O)C1=CC=C(OC2=CC=C(C=C2)N=C=S)C=C1

InChI Identifier

InChI=1S/C13H8N2O3S/c16-15(17)11-3-7-13(8-4-11)18-12-5-1-10(2-6-12)14-9-19/h1-8H

InChI Key

SVMGVZLUIWGYPH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Nitrobenzene
Nitroaromatic compound
Phenoxy compound
Phenol ether
Isothiocyanate
C-nitro compound
Organic nitro compound
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0066 g/L	ALOGPS
logP	4.78	ALOGPS
logP	4.44	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	0.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	67.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	76.69 m³·mol⁻¹	ChemAxon
Polarizability	26.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-5f190d58412b1c352e97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0090000000-cfbd484a5c1171513c26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-2940000000-b6cf6922ee7fa49aebed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1090000000-0dfe59668aec72632e32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1090000000-4b8e7c3f5231ae8807f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9550000000-7fc7a8c4ac52a2960fa8	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Nitroscanate

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

68547

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Nitroscanate (CHEM019992)

Structure for CHEM019992: Nitroscanate