CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 169.87 Ų [M-H]- 174.45 Ų [M+Na]+ |
|---|
COMPUTED DESCRIPTORS
| Molecular Weight | 308.33 g/mol |
|---|---|
| XLogP3 | 2.7 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 10 |
| Exact Mass | 308.12598835 g/mol |
| Monoisotopic Mass | 308.12598835 g/mol |
| Topological Polar Surface Area | 101 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 392 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Mono(5-carboxy-2-ethylpentyl) phthalate is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 5-(hydroxymethyl)heptanoic acid. It is a urinary metabolite of diethylhexyl phthalate. It has a role as a xenobiotic.