ContaminantDB: Carbonic acid, compd. with hydrazinecarboximidamide (1:1)

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:36:43 UTC

Update Date

2016-11-09 01:14:22 UTC

Accession Number

CHEM011316

Identification

Common Name

Carbonic acid, compd. with hydrazinecarboximidamide (1:1)

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Aminoguanidine bicarbonic acid	Generator

Chemical Formula

C₂H₈N₄O₃

Average Molecular Mass

136.111 g/mol

Monoisotopic Mass

136.060 g/mol

CAS Registry Number

2582-30-1

IUPAC Name

N-aminoguanidine; carbonic acid

Traditional Name

aminoguanidine; carbonic acid

SMILES

OC(O)=O.NNC(N)=N

InChI Identifier

InChI=1S/CH6N4.CH2O3/c2-1(3)5-4;2-1(3)4/h4H2,(H4,2,3,5);(H2,2,3,4)

InChI Key

OTXHZHQQWQTQMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Organic carbonic acids

Direct Parent

Organic carbonic acids

Alternative Parents

Substituents

Carbonic acid
Guanidine
Hydrazone
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Not Available

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	8.36 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-1.5	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Basic)	12.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	87.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	40.84 m³·mol⁻¹	ChemAxon
Polarizability	6.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-000i-0900000000-ba3564b44385d1084a32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-ba3564b44385d1084a32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-ba3564b44385d1084a32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-2fb04520a8e323560bac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-2fb04520a8e323560bac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0900000000-2fb04520a8e323560bac	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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

164944

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

Carbonic acid, compd. with hydrazinecarboximidamide (1:1) (CHEM011316)

Structure for CHEM011316: Carbonic acid, compd. with hydrazinecarboximidamide (1:1)