ContaminantDB: Ambazone

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:43:33 UTC

Update Date

2016-11-09 01:15:54 UTC

Accession Number

CHEM018969

Identification

Common Name

Ambazone

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Faringosept	Kegg
N-{[4-(carbamimidamidoimino)cyclohexa-2,5-dien-1-ylidene]amino}carbamimidothioate	Generator

Chemical Formula

C₈H₁₁N₇S

Average Molecular Mass

237.290 g/mol

Monoisotopic Mass

237.080 g/mol

CAS Registry Number

539-21-9

IUPAC Name

N-{[4-(carbamimidamidoimino)cyclohexa-2,5-dien-1-ylidene]amino}carbamimidothioic acid

Traditional Name

ambazone

SMILES

NC(=N)NN=C1C=CC(C=C1)=NNC(S)=N

InChI Identifier

InChI=1S/C8H11N7S/c9-7(10)14-12-5-1-3-6(4-2-5)13-15-8(11)16/h1-4H,(H4,9,10,14)(H3,11,15,16)/b12-5-,13-6+

InChI Key

MLMFUKWWZIZRHX-UWRPRBHNSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiosemicarbazones. Thiosemicarbazones are compounds containing the thiosemicarbazone functional group obtained by replacing the carbonyl group by a thiocarbonyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Hydrazines and derivatives

Direct Parent

Thiosemicarbazones

Alternative Parents

Substituents

Thiosemicarbazone
Guanidine
Carboximidamide
Hydrocarbon derivative
Organosulfur compound
Imine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	0.053 g/L	ALOGPS
logP	0.55	ALOGPS
logP	1.24	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.8	ChemAxon
pKa (Strongest Basic)	8.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	122.5 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	109.12 m³·mol⁻¹	ChemAxon
Polarizability	24.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-0079-7490000000-5e570677599ba27a891b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-009j-1930000000-9225b6507ac91f2e8245	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9300000000-fdf0928b273b135cb991	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bvu-5940000000-02f98d3d050b6100a584	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-4900000000-ed3af271560133ae9558	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-6fbc3dcc05a3632c7c1a	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

DB13697

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

Ambazone

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

Ambazone (CHEM018969)

Structure for CHEM018969: Ambazone