Trishydroxymethylphosphinoxid (THPO) (CED0008267)

Record Information

Version

1.0

Creation Date

2016-06-03 11:30:38 UTC

Update Date

2026-08-22 13:55:05 UTC

Accession Number

CHEM043979

Identification

Common Name

Trishydroxymethylphosphinoxid (THPO)

Class

Small Molecule

Description

Trishydroxymethylphosphinoxid (THPO) belongs to the organophosphine oxides, a subclass of organic phosphines and derivatives within the organic compounds. This organophosphorus compound has the formula C3H9O4P and an average molecular weight of 140.07 g/mol. It has been identified as being found in or released from one recorded source: electrical and electronic equipment, specifically power cables.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃H₉O₄P

Average Molecular Mass

140.075 g/mol

Monoisotopic Mass

140.024 g/mol

CAS Registry Number

1067-12-5

IUPAC Name

[bis(hydroxymethyl)phosphoryl]methanol

Traditional Name

(dihydroxymethylphosphoryl)methanol

SMILES

OCP(=O)(CO)CO

InChI Identifier

InChI=1S/C3H9O4P/c4-1-8(7,2-5)3-6/h4-6H,1-3H2

InChI Key

MRVZORUPSXTRHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organophosphine oxides. These are organic compounds containing the phosphine oxide group, with the general formula R3P=O or R3P+O-.

Kingdom

Organic compounds

Super Class

Organophosphorus compounds

Class

Organic phosphines and derivatives

Sub Class

Organophosphine oxides

Direct Parent

Organophosphine oxides

Alternative Parents

Substituents

Organophosphine oxide
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	41.6 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-3.3	ChemAxon
logS	-0.53	ALOGPS
pKa (Strongest Acidic)	13.52	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	27.93 m³·mol⁻¹	ChemAxon
Polarizability	11.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-a65b58b5438c517bf819	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-057l-9300000000-dcb2974a896ea2230dc5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0059-9100000000-6437494134f747bd139b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1900000000-2f2621fb520183ce9f77	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-9600000000-e16e799f3930d76e4241	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9100000000-33de4940c6ca1e1ab4f1	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
2027.0	Log mg/kg	[1100:3600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
529	Power Cables	Electrical & Electronic Equipment	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	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	Fructose-bisphosphate aldolase class 2	P0AB71	Escherichia coli (strain K12)	Predicted (SEA)	1.01204
Click to view 3D structure	Type IV secretion-like conjugative transfer relaxase protein TraI	B1LRJ1	Escherichia coli (strain SMS-3-5 / SECEC)	Predicted (SEA)	0.467095
Click to view 3D structure	Triosephosphate isomerase	P00939	Oryctolagus cuniculus	Predicted (SEA)	0.856341
Click to view 3D structure	Fructose-bisphosphate aldolase A	P00883	Oryctolagus cuniculus	Predicted (SEA)	1.71268
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	A0QVH7	Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)	Predicted (SEA)	3.89246
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	10.821
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	16.4262
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	P45568	Escherichia coli (strain K12)	Predicted (SEA)	32.2296
Click to view 3D structure	Inositol 1,4,5-trisphosphate binding protein	Q62688	Rattus norvegicus	Predicted (SEA)	1.79053
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	77.1486
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	498.858
Click to view 3D structure	Phosphoglycerate kinase	P00560	Saccharomyces cerevisiae S288c	Predicted (SEA)	3.03612
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplastic	Q9XFS9	Arabidopsis thaliana	Predicted (SEA)	5.2159
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Q55663	Synechocystis sp. (strain PCC 6803 / Kazusa)	Predicted (SEA)	5.2159
Click to view 3D structure	Geranylgeranyl pyrophosphate synthase	O95749	Humans	Predicted (SEA)	173.059
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	478.461
Click to view 3D structure	Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3	Q8WN95	Bos taurus	Predicted (SEA)	2.41333
Click to view 3D structure	Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2	Q6P549	Mus musculus	Predicted (SEA)	5.44945
Click to view 3D structure	Type II inositol 1,4,5-trisphosphate 5-phosphatase	P32019	Humans	Predicted (SEA)	5.44945
Click to view 3D structure	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	23.8219
Click to view 3D structure	Ornithine transcarbamylase, mitochondrial	P00480	Humans	Predicted (SEA)	56.6742
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	P9WNS1	Mycobacterium tuberculosis	Predicted (SEA)	72.1662
Click to view 3D structure	Fructose-bisphosphate aldolase	P56109	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	4.82665
Click to view 3D structure	4-hydroxy-3-methylbut-2-enyl diphosphate reductase	O67625	Aquifex aeolicus (strain VF5)	Predicted (SEA)	4.51525
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	6430.03