ContaminantDB: Cyanurodiamide (=Atrazin-desethyl-desisopropyl-2-hydroxy)

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:30:23 UTC

Update Date

2026-04-17 18:10:16 UTC

Accession Number

CHEM043975

Identification

Common Name

Cyanurodiamide (=Atrazin-desethyl-desisopropyl-2-hydroxy)

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-4,6-diamino-1,3,5-triazine	ChEBI

Chemical Formula

C₃H₅N₅O

Average Molecular Mass

127.105 g/mol

Monoisotopic Mass

127.049 g/mol

CAS Registry Number

645-92-1

IUPAC Name

4,6-diimino-1,4,5,6-tetrahydro-1,3,5-triazin-2-ol

Traditional Name

ammeline

SMILES

OC1=NC(=N)NC(=N)N1

InChI Identifier

InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)

InChI Key

MASBWURJQFFLOO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triazinones. Triazinones are compounds containing a triazine ring which bears a ketone group a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Triazinones

Direct Parent

Triazinones

Alternative Parents

Substituents

Amino-1,3,5-triazine
Aminotriazine
Triazinone
1,3,5-triazine
Heteroaromatic compound
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

diamino-1,3,5-triazine (CHEBI:28646 )
monohydroxy-1,3,5-triazine (CHEBI:28646 )
an aromatic compound (CPD-7399 )

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	0.78 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-0.89	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-0.39	ChemAxon
pKa (Strongest Basic)	15.07	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	104.35 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	50.19 m³·mol⁻¹	ChemAxon
Polarizability	10.83 Å³	ChemAxon
Number of Rings	1	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 (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-53b49d03228bdd7b9fbd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-5900000000-a2a5f44d2b095e352427	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-515e0448baa4069392ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9200000000-b08a680321bf9ba2db1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-74a7d7d14862755d0ef2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-ed0fdcaf4fb89ec26b3b	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

Ammeline

Chemspider ID

Not Available

ChEBI ID

28646

PubChem Compound ID

12583

Kegg Compound ID

C08733

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Cyanurodiamide (=Atrazin-desethyl-desisopropyl-2-hydroxy) (CHEM043975)

Structure for CHEM043975: Cyanurodiamide (=Atrazin-desethyl-desisopropyl-2-hydroxy)