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Chemical structure of Monoethyl phthalate-d4

GC69486

Monoethyl phthalate-d4

Also known as 2,3,4,5-tetradeuterio-6-ethoxycarbonylbenzoic acid

Monoethyl phthalate-d4 is the deuterated form of Monoethyl phthalate· Monoethyl phthalate is a metabolite of diethyl phthalate and can serve as a urinary biomarker for exposure to phthalates, indicating risks for thyroid cancer and benign nodules

ChemicalCAS1219806-03-7MW198.21FormulaC10H6D4O4
CAS number
1219806-03-7
Molecular weight
198.21
Formula
C10H6D4O4
InChIKey
YWWHKOHZGJFMIE-LNFUJOGGSA-N
Catalogue number
GC69486
Brand
GLPBIO
Computed properties PubChem CID 71750793 · XLogP 1.8 · TPSA 63.6 Ų · H-bond donors 1
XLogP
1.8
TPSA
63.6 Ų
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
4
Heavy atoms
14

SMILES [2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCC)[2H])[2H]

Computed descriptors from PubChem (CID 71750793), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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