3-HO-TPHP - CAS 66003-88-1

Catalog:	BB064147
Product Name:	3-HO-TPHP
CAS:	66003-88-1
Synonyms:	3-Hydroxyphenyl Phenyl Hydrogen Phosphate; Mono(3-hydroxyphenyl) Monophenyl Ester Phosphoric Acid; 3-Hydroxyphenyl Phenyl Phosphate

Technical Data

IUPAC Name:	(3-hydroxyphenyl) phenyl phosphate
Description:	3-HO-DPHP is a metabolite of interest in the study for biomarkers linked to human exposure to organophosphate flame retardants and plasticizers (PFRs). These compounds are found in consumer products and the precise quantification of PFRS metabolites in urine is a rising topic of research interest. 3-HO-DPHP has been studied for its fame retardant properties
Molecular Weight:	266.19
Molecular Formula:	C12H11O5P
Canonical SMILES:	C1=CC=C(C=C1)OP(=O)([O-])OC2=CC=CC(=C2)O
InChI:	InChI=1S/C12H11O5P/c13-10-5-4-8-12(9-10)17-18(14,15)16-11-6-2-1-3-7-11/h1-9,13H,(H,14,15)/p-1
InChI Key:	JABIRUGAQKUZKJ-UHFFFAOYSA-M
References:	Bastiaensen, M., et. al. Anal. Bioanal. Chem., 410, 7871 (2018)Stackman, R. W. Can.11 pp Patent (1977).

Complexity:	295
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	265.02658541
Formal Charge:	-1
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	265.02658541
Rotatable Bond Count:	4
Topological Polar Surface Area:	78.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2