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Ethylparaben-d5

CAT: 0804-HY-W701251-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W701251-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Ethylparaben-d5 (Ethyl parahydroxybenzoate-d5) is deuterium labeled Ethylparaben. Ethylparaben is the ethyl ester of paraben and is used as an antifungal preservative and food additive[1][2].
CAS Number
126070-21-1
Product Name Alternative
Ethyl parahydroxybenzoate-d5; Ethyl 4-hydroxybenzoate-d5
UNSPSC
12352005
Target
Bacterial; Fungal; Isotope-Labeled Compounds
Type
Reference compound
Related Pathways
Anti-infection; Others
Field of Research
Others
Smiles
OC1=CC=C(C=C1)C(OC([2H])(C([2H])([2H])[2H])[2H])=O
Molecular Formula
C9H5D5O3
Molecular Weight
171.20
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.|[2]Sun L, Yu T, et al. The estrogenicity of methylparaben and ethylparaben at doses close to the acceptable daily intake in immature Sprague-Dawley rats. Sci Rep. 2016 Apr 28;6:25173. |[3]Jianmei C, et al. Identification of ethylparaben as the antimicrobial substance produced by Brevibacillus brevis FJAT-0809-GLX. Microbiol Res. 2015 Mar;172:48-56.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Ethyl-d5 Paraben
CAS Number126070-21-1
PubChem CID22844968
IUPAC Name1,1,2,2,2-pentadeuterioethyl 4-hydroxybenzoate
Molecular FormulaC9H10O3
Molecular Weight171.20
XLogP2.5
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity148
SMILES
[2H]C([2H])([2H])C([2H])([2H])OC(=O)C1=CC=C(C=C1)O
InChI
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3/i1D3,2D2
InChIKey
NUVBSKCKDOMJSU-ZBJDZAJPSA-N
Chemical Structure
2D Structure
2D structure of Ethyl-d5 Paraben
CAS: 126070-21-1
CID: 22844968
Formula: C9H10O3
MW: 171.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight171.20
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass171.094377906
Monoisotopic Mass171.094377906
Topological Polar Surface Area46.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity148
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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