ContaminantDB: Bis(1-aziridinyl)morpholinophosphine sulfide

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

Record Information

Version

1.0

Creation Date

2016-05-20 16:14:50 UTC

Update Date

2016-11-09 01:15:20 UTC

Accession Number

CHEM016102

Identification

Common Name

Bis(1-aziridinyl)morpholinophosphine sulfide

Class

Small Molecule

Description

Not Available

Contaminant Sources

IARC Carcinogens Group 3

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Morzid	MeSH

Chemical Formula

C₈H₁₆N₃OPS

Average Molecular Mass

233.270 g/mol

Monoisotopic Mass

233.075 g/mol

CAS Registry Number

2168-68-5

IUPAC Name

bis(aziridin-1-yl)(morpholin-4-yl)-λ⁵-phosphanethione

Traditional Name

bis(aziridin-1-yl)(morpholin-4-yl)-λ⁵-phosphanethione

SMILES

S=P(N1CC1)(N1CC1)N1CCOCC1

InChI Identifier

InChI=1S/C8H16N3OPS/c14-13(9-1-2-9,10-3-4-10)11-5-7-12-8-6-11/h1-8H2

InChI Key

RQOLZRKNRJWASP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Morpholines

Alternative Parents

Substituents

Organic thiophosphoric acid or derivatives
Morpholine
Oxacycle
Azacycle
Ether
Dialkyl ether
Aziridine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

morpholines (CHEBI:82406 )

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	6.41 g/L	ALOGPS
logP	0.41	ALOGPS
logP	-1.1	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	-0.067	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.72 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	61.77 m³·mol⁻¹	ChemAxon
Polarizability	22.89 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1490000000-4337c9db1fe920bcb19c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052g-4900000000-01d2f6fe653a71bc1ef9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-7035e5ea26d1e3aa0c7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-6590000000-3aab26213690c942fc89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gc0-2790000000-35ab9499a7fbc7e47c26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-92f464ae424726f98856	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

62432

Kegg Compound ID

C19347

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Bis(1-aziridinyl)morpholinophosphine sulfide (CHEM016102)

Structure for CHEM016102: Bis(1-aziridinyl)morpholinophosphine sulfide