4-HO-DPHP - CAS 114527-61-6

Catalog:	BB064148
Product Name:	4-HO-DPHP
CAS:	114527-61-6
Synonyms:	4-Hydroxyphenyl Phenyl Hydrogen Phosphate; 4-Hydroxyphenyl Diphenyl Phosphate; Phosphoric Acid (4-Hydroxyphenyl)diphenyl Ester

Technical Data

IUPAC Name:	(4-hydroxyphenyl) phenyl phosphate
Description:	4-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.
Molecular Weight:	266.19
Molecular Formula:	C12H11O5P
Canonical SMILES:	C1=CC=C(C=C1)OP(=O)([O-])OC2=CC=C(C=C2)O
InChI:	InChI=1S/C12H11O5P/c13-10-6-8-12(9-7-10)17-18(14,15)16-11-4-2-1-3-5-11/h1-9,13H,(H,14,15)/p-1
InChI Key:	TUBVQVOADJADLU-UHFFFAOYSA-M
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	Brown Thick Oil
Storage:	-20°C, Inert atmosphere
References:	Bastiaensen, M., et al. Anal. Bioanal. Chem., 410, 7871 (2018).

Complexity:	287
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:	1.8