Livestock Metabolome Database: Showing metabocard for Hydrogen cyanamide (LMDB00886)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-08-01 08:04:00 UTC

Update Date

2016-08-01 19:18:29 UTC

Lmdb

LMDB00886

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydrogen cyanamide

Description

Cyanamide, also known as carbodiimide or calcium carbimide, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Cyanamide is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Cyanamide.

Structure

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

Synonyms

Value	Source
Amidocyanogen	ChEBI
Carbamonitrile	ChEBI
Carbodiimide	ChEBI
Cyanoamine	ChEBI
H2N-C#N	ChEBI
NH2CN	ChEBI
Abstem	MeSH
Calcium carbimide	MeSH
Calcium cyanamide	MeSH
Calcium cyanamide, citrated	MeSH
Calcium salt cyanamide	MeSH
Carbimide	MeSH
Carbimide, calcium	MeSH
Citrated calcium cyanamide	MeSH
Colme	MeSH
Cyanamide, calcium	MeSH
Cyanamide, calcium (1:1) salt	MeSH
Cyanamide, calcium (2:1) salt	MeSH
Cyanamide, calcium salt	MeSH
Cyanamide, citrated calcium	MeSH
Temposil	MeSH
Ipsen brand OF calcium carbimide	MeSH

Chemical Formula

CH₂N₂

Average Molecular Weight

42.04

Monoisotopic Molecular Weight

42.021798074

IUPAC Name

aminoformonitrile

Traditional Name

cyanamide

CAS Registry Number

Not Available

SMILES

NC#N

InChI Identifier

InChI=1S/CH2N2/c2-1-3/h2H2

InChI Key

XZMCDFZZKTWFGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:16698 )
nitrile (CHEBI:16698 )
Pesticides (C01566 )
a small molecule (CPD-657 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.86	ALOGPS
logP	-0.64	ChemAxon
logS	-0.19	ALOGPS
pKa (Strongest Acidic)	10.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.81 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	10.88 m³·mol⁻¹	ChemAxon
Polarizability	3.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-42d670fed59f7b545794	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-c4250dd42f35aa652456	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-c4250dd42f35aa652456	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-c4250dd42f35aa652456	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-2a6fb71961852fe89d18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-2a6fb71961852fe89d18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-2a6fb71961852fe89d18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-36e3aa30c6cc4afb2049	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-36e3aa30c6cc4afb2049	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-36e3aa30c6cc4afb2049	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-1c8520c5f7efb1187e43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-1c8520c5f7efb1187e43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-1c8520c5f7efb1187e43	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-817e18f9f536d9b71cdb	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Feces
Plasma

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Feces	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details