ContaminantDB: Carbonic dihydrazide

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:56:39 UTC

Update Date

2016-11-09 01:14:35 UTC

Accession Number

CHEM012484

Identification

Common Name

Carbonic dihydrazide

Class

Small Molecule

Description

A carbonyl dihydrazine obtained by formal condensation between hydrazinecarboxylic acid and hydrazine.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-Diaminourea	ChEBI
4-Aminosemicarbazide	ChEBI
Cabazide	ChEBI
Carbazide	ChEBI
Carbodihydrazide	ChEBI
Carbohydrazide	ChEBI
Carbonic dihydrazide	ChEBI
Carbonodihydrazide	ChEBI
Carbonohydrazid	ChEBI
Carbonohydrazide	ChEBI
Carbonylbis-hydrazine	ChEBI
Diaminourea	ChEBI
Hydrazide hydrazinecarboxylic acid	ChEBI
Hydrazinecarboxamide	ChEBI
N,N'-diaminourea	ChEBI
N-Aminohydrazine carboxamide	ChEBI
N-Aminohydrazinecarboxamide	ChEBI
Hydrazide hydrazinecarboxylate	Generator

Chemical Formula

CH₆N₄O

Average Molecular Mass

90.086 g/mol

Monoisotopic Mass

90.054 g/mol

CAS Registry Number

497-18-7

IUPAC Name

N,N'-diaminocarbamimidic acid

Traditional Name

carbohydrazide

SMILES

NNC(O)=NN

InChI Identifier

InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)

InChI Key

XEVRDFDBXJMZFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydrazidines. These are hydrazine derivatives with the general formula RC(NHNH2)2=NNH2.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Hydrazines and derivatives

Direct Parent

Hydrazidines

Alternative Parents

Substituents

Hydrazidine
Hydrazone
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:61308 )
carbohydrazide (CHEBI:61308 )

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	29.5 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-2	ChemAxon
logS	-0.48	ALOGPS
pKa (Strongest Acidic)	5	ChemAxon
pKa (Strongest Basic)	6.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	96.66 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	33.25 m³·mol⁻¹	ChemAxon
Polarizability	7.84 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-bd3891b66d5bb9eb9f3f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-9de03a50dbc02728f23e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-9000000000-658f22305d8d1eba31b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-003r-9000000000-ea357b82d00ef0e12354	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-9000000000-2ab6315202a1d9dce3b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-1404f3b7761ddcd784ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9000000000-531a61e4fcd3af8d740e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-b5a9ffa802a9d014fd3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0536-9000000000-215e43861fe1e61362b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-0a8907b22a202a102117	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-9000000000-ee80c0dd3c4b765cf01f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-9000000000-3c9276382f8a40eecf31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001l-9000000000-86731a4fa87c394ba40e	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

61308

PubChem Compound ID

73948

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 dihydrazide (CHEM012484)

Structure for CHEM012484: Carbonic dihydrazide