1.0 2016-06-03 11:10:10 UTC 2026-03-31 17:40:32 UTC Phosphate flame retardan SmallMolecule 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. C42H63O5P 678.935 678.441312127 4,6-di-tert-butyl-2,3-dihydroxyphenyl bis(2,4-di-tert-butylphenyl) phosphite 4,6-di-tert-butyl-2,3-dihydroxyphenyl bis(2,4-di-tert-butylphenyl) phosphite 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=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 CLUQOPMYRMPTGV-UHFFFAOYSA-N Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 1-hydroxy-4-unsubstituted benzenoids Catechols Hydrocarbon derivatives Organic phosphites Organooxygen compounds Phenoxy compounds 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Catechol Hydrocarbon derivative Organic oxygen compound Organic phosphite Organooxygen compound Phenol Phenoxy compound Phenylpropane Aromatic homomonocyclic compounds Detected and Not Quantified logp 9.66 ALOGPS logs -7.28 ALOGPS solubility 3.58e-05 g/l ALOGPS logp 15.15 ChemAxon pka_strongest_acidic 9.7 ChemAxon pka_strongest_basic -2.3 ChemAxon iupac 4,6-di-tert-butyl-2,3-dihydroxyphenyl bis(2,4-di-tert-butylphenyl) phosphite ChemAxon average_mass 678.935 ChemAxon mono_mass 678.441312127 ChemAxon 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 ChemAxon formula C42H63O5P ChemAxon inchi 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 ChemAxon inchikey CLUQOPMYRMPTGV-UHFFFAOYSA-N ChemAxon polar_surface_area 68.15 ChemAxon refractivity 203.27 ChemAxon polarizability 78.6 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bb3fa2c60> 139594560