Phosphate flame retardan (CED0189418)

Record Information

Version

1.0

Creation Date

2016-06-03 11:10:10 UTC

Update Date

2026-03-31 17:40:32 UTC

Accession Number

CHEM043688

Identification

Common Name

Phosphate flame retardan

Class

Small Molecule

Description

Phosphate flame retardan is an organic compound with the formula C42H63O5P. Phosphate flame retardan belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 678.93 g/mol, Phosphate flame retardan is a heavy molecule. This compound is found in or released from drinking water and water supply, specifically drinking water. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₂H₆₃O₅P

Average Molecular Mass

678.935 g/mol

Monoisotopic Mass

678.441 g/mol

CAS Registry Number

Not Available

IUPAC Name

4,6-di-tert-butyl-2,3-dihydroxyphenyl bis(2,4-di-tert-butylphenyl) phosphite

Traditional Name

4,6-di-tert-butyl-2,3-dihydroxyphenyl bis(2,4-di-tert-butylphenyl) phosphite

SMILES

CC(C)(C)C1=CC(=C(OP(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC2=C(C=C(C(O)=C2O)C(C)(C)C)C(C)(C)C)C=C1)C(C)(C)C

InChI Identifier

InChI=1S/C42H63O5P/c1-37(2,3)26-19-21-32(28(23-26)39(7,8)9)45-48(46-33-22-20-27(38(4,5)6)24-29(33)40(10,11)12)47-36-31(42(16,17)18)25-30(41(13,14)15)34(43)35(36)44/h19-25,43-44H,1-18H3

InChI Key

CLUQOPMYRMPTGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Phenoxy compound
Catechol
1-hydroxy-4-unsubstituted benzenoid
Phenol
Organic phosphite
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.6e-05 g/L	ALOGPS
logP	9.66	ALOGPS
logP	15.15	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	203.27 m³·mol⁻¹	ChemAxon
Polarizability	78.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05di-0120509000-506dc5f5bdec0180a42f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00g0-0910016000-76be3160a7931062b9bf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000l-0910000000-93a0d9018ad5e81588d9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00b9-0000609000-f09b8064e7791817f21a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05di-0750908000-865dabb532e123261ac1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-0290300000-ad87b63a2f4106febfe9	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

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	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	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	118.72
Click to view 3D structure	Prostaglandin G/H synthase 2	Q05769	Mus musculus	Predicted (SEA)	56.5964
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	278.0
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P11507	Rattus norvegicus	Predicted (SEA)	5.99439
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	1092.15
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	2555.09
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	2559.06
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	3666.93
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	784.097
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	O75469	Humans	Predicted (SEA)	1822.84
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	2697.48
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	1687.46
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	Oryctolagus cuniculus	Predicted (SEA)	21.9535
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	6540.81
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	7056.56
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	5313.44
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	5132.99
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	6651.75
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	2740.53
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	5958.03
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	4542.81
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	6186.29
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	3315.29
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	7277.73
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	3986.58