Calcium magnesium hydroxide (CED0002197)

Record Information

Version

1.0

Creation Date

2016-05-19 03:51:38 UTC

Update Date

2026-08-18 02:43:55 UTC

Accession Number

CHEM012214

Identification

Common Name

Calcium magnesium hydroxide

Class

Small Molecule

Description

Calcium magnesium hydroxide is an organic compound with the chemical formula C10H19N2O4PS and an average molecular weight of 294.31 g/mol. Calcium magnesium hydroxide belongs to the organothiophosphorus compounds, a class of organophosphorus compounds within the organic compounds. This substance has been identified in or released from 21 recorded sources across several sectors. Within the category of electrical and electronic equipment, it is associated with antennas, amplifiers, auxiliary devices, discharge lamps, and emergency protective devices, among six other sources. In the realm of food, food processing and cookware, the compound is linked to the processing of meats and the preparation of vinegar, wort, wine, or sparkling wine. Its presence is also recorded in building and construction materials, specifically in tents or canopies, ladders, and floors. Additionally, it is found in household items such as watch chains and in household cleaning and consumer products, including pipe accessories and other smoking requisites.

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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	Yes	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	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0fur-8980000000-d72693b982379e92c126	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aos-1950000000-f2bbf75b5119f0325e6b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0le9-2960000000-719be8cd258085bed985	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9800000000-11bfe22d6193e8dd0475	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014m-0290000000-4a29005328522d6b0538	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0390000000-0537ad49d2fc31f19116	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0avi-1190000000-1b3650b023176063bd63	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0090000000-abe0f117d21aa65c4232	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1980000000-4b6595007f9cbe8dbb18	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-1900000000-223372cb271fb043ab53	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-0190000000-106f1b47268562ca85c0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00or-2950000000-9e2da75db85e73b590a8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0159-9300000000-6dfd36744c2a72221cfd	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
28.0	Log mg/kg	[20:51]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
233	Brushes	Personal care & cosmetics	Not Available
497	Floors	Building & Construction	Not Available
498	Ladders	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
533	Sparking Plugs	Electrical & Electronic Equipment	Not Available
534	Still Video Cameras	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
550	Preparation Of Wort	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
577	Watch Chains	Household items	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
625	Racing Sports	Recreation & sports surfaces	Not Available
630	Toys	Recreation & sports surfaces	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Acetylcholinesterase	P07140	Drosophila melanogaster	Predicted (SEA)	0.389246
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	3.97031
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	3706.32
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	3596.32
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	4079.3
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	23.8219
Click to view 3D structure	GIM-1 protein	Q704V1	Pseudomonas aeruginosa	Predicted (SEA)	329.147
Click to view 3D structure	Procathepsin L	P25975	Bos taurus	Predicted (SEA)	1115.42
Click to view 3D structure	Papain	P00784	Carica papaya	Predicted (SEA)	1941.09
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	5908.91
Click to view 3D structure	Monoglyceride lipase	O35678	Mus musculus	Predicted (SEA)	2378.84
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	3395.71
Click to view 3D structure	Chymotrypsinogen B	P00767	Bos taurus	Predicted (SEA)	850.191
Click to view 3D structure	Cathepsin G	P08311	Humans	Predicted (SEA)	4010.4
Click to view 3D structure	Chymotrypsin-like elastase family member 2A	P08419	Sus scrofa	Predicted (SEA)	1789.05
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	2448.05
Click to view 3D structure	Chymase	P23946	Humans	Predicted (SEA)	3943.84
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	1537.21
Click to view 3D structure	Geranylgeranyl pyrophosphate synthase	O95749	Humans	Predicted (SEA)	566.742
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	292.557
Click to view 3D structure	Chymotrypsinogen B	P17538	Humans	Predicted (SEA)	3665.84
Click to view 3D structure	Diacylglycerol acyltransferase/mycolyltransferase Ag85C	P9WQN9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	261.418
Click to view 3D structure	4-hydroxy-3-methylbut-2-enyl diphosphate reductase	O67625	Aquifex aeolicus (strain VF5)	Predicted (SEA)	6.69503
Click to view 3D structure	Triosephosphate isomerase	P00939	Oryctolagus cuniculus	Predicted (SEA)	9.88685
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	P9WNS3	Mycobacterium tuberculosis	Predicted (SEA)	28.4928