ContaminantDB: Apholate

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

Record Information

Version

1.0

Creation Date

2016-05-20 16:10:24 UTC

Update Date

2016-11-09 01:15:18 UTC

Accession Number

CHEM016005

Identification

Common Name

Apholate

Class

Small Molecule

Description

Contaminant Sources

IARC Carcinogens Group 3

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Aziridinylphosphonitrile trimer	ChEBI
2,2,4,4,6,6-Hexakis(1-aziridinyl)-2,2,4,4,6,6-hexahydro-1,3,5,2,4,6-triazatriphosphorine	ChEBI
Hexakis-(1-aziridinyl)phosphonitrile	ChEBI
Apholic acid	Generator
Apholate	MeSH
myko 63	MeSH

Chemical Formula

C₁₂H₂₄N₉P₃

Average Molecular Mass

387.308 g/mol

Monoisotopic Mass

387.137 g/mol

CAS Registry Number

52-46-0

IUPAC Name

hexakis(aziridin-1-yl)-1,3,5,2λ⁵,4λ⁵,6λ⁵-triazatriphosphinine

Traditional Name

apholate

SMILES

C1CN1P1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1

InChI Identifier

InChI=1S/C12H24N9P3/c1-2-16(1)22(17-3-4-17)13-23(18-5-6-18,19-7-8-19)15-24(14-22,20-9-10-20)21-11-12-21/h1-12H2

InChI Key

PXZAWHSJYIECNQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aziridines. These are organic compounds containing a saturated three-member heterocycle with one amino group and two methylene groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Aziridines

Sub Class

Not Available

Direct Parent

Aziridines

Alternative Parents

Substituents

Azacycle
Aziridine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

inorganic heterocyclic compound (CHEBI:33111 )

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	16.9 g/L	ALOGPS
logP	-0.52	ALOGPS
logP	-4.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	5.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	102.23 m³·mol⁻¹	ChemAxon
Polarizability	35.49 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03ei-0009000000-7ac3f7c12dc865bb93cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0007-9336000000-27edc0427f76be272f1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-9005000000-6b6fd73b2ec61faae274	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1591000000-55435fb9199eb78d99c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01u0-0940000000-77039ffbbed0c22bd01f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9425000000-dc68240db9548429df5a	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

33111

PubChem Compound ID

5845

Kegg Compound ID

C19329

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Apholate (CHEM016005)

Structure for CHEM016005: Apholate