ContaminantDB: Calcium magnesium hydroxide

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:51:38 UTC

Update Date

2016-11-09 01:14:31 UTC

Accession Number

CHEM012214

Identification

Common Name

Calcium magnesium hydroxide

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(1-Cyano-1-methylethyl)-2-[(diethoxyphosphoryl)sulfanyl]ethanimidate	Generator
N-(1-Cyano-1-methylethyl)-2-[(diethoxyphosphoryl)sulphanyl]ethanimidate	Generator
N-(1-Cyano-1-methylethyl)-2-[(diethoxyphosphoryl)sulphanyl]ethanimidic acid	Generator

Chemical Formula

C₁₀H₁₉N₂O₄PS

Average Molecular Mass

294.310 g/mol

Monoisotopic Mass

294.080 g/mol

CAS Registry Number

39445-23-3

IUPAC Name

N-(1-cyano-1-methylethyl)-2-[(diethoxyphosphoryl)sulfanyl]ethanimidic acid

Traditional Name

N-(1-cyano-1-methylethyl)-2-[(diethoxyphosphoryl)sulfanyl]ethanimidic acid

SMILES

CCOP(=O)(OCC)SCC(O)=NC(C)(C)C#N

InChI Identifier

InChI=1S/C10H19N2O4PS/c1-5-15-17(14,16-6-2)18-7-9(13)12-10(3,4)8-11/h5-7H2,1-4H3,(H,12,13)

InChI Key

TWDJIKFUVRYBJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively.

Kingdom

Organic compounds

Super Class

Organophosphorus compounds

Class

Organothiophosphorus compounds

Sub Class

Not Available

Direct Parent

Organothiophosphorus compounds

Alternative Parents

Substituents

Carboximidic acid
Carboximidic acid derivative
Carbonitrile
Nitrile
Organothiophosphorus compound
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carboxamide (CHEBI:82113 )
Organophosphorus insecticides (C18974 )

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	1.77 g/L	ALOGPS
logP	1.12	ALOGPS
logP	1.52	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	4.5	ChemAxon
pKa (Strongest Basic)	0.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	71.64 m³·mol⁻¹	ChemAxon
Polarizability	29.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0fur-8980000000-d72693b982379e92c126	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 (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aos-1950000000-f2bbf75b5119f0325e6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0le9-2960000000-719be8cd258085bed985	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9800000000-11bfe22d6193e8dd0475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014m-0290000000-4a29005328522d6b0538	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0390000000-0537ad49d2fc31f19116	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0avi-1190000000-1b3650b023176063bd63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-abe0f117d21aa65c4232	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1980000000-4b6595007f9cbe8dbb18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1900000000-223372cb271fb043ab53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0190000000-106f1b47268562ca85c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00or-2950000000-9e2da75db85e73b590a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0159-9300000000-6dfd36744c2a72221cfd	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

HMDB0250616

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

69741

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C18974

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Calcium magnesium hydroxide (CHEM012214)

Structure for CHEM012214: Calcium magnesium hydroxide