Basic information
- CAS
17685-05-1- Standard SMILES
O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
WVHAUDNUGBNUDZ-GOVZDWNOSA-N- Molecular formula
- C12H14O7
- Average molar mass
- 270.23 g/mol
- Monoisotopic mass
- 270.07395278
Overview
Phenol O-(beta-D-glucuronide) is a beta-D-glucosiduronic acid that is the glucuronide conjugate of phenol. It is functionally related to a phenol.
Names & identifiers
- Preferred name
- Phenol glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
- English name
- PHENYL-BETA-D-GLUCURONIDE
- Molecular formula
- C12H14O7
- Molecular weight
- 270.24
Names & synonyms
17685-05-1Phenyl beta-D-glucopyranosiduronic acidphenol glucuronide(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acidDTXSID601034474RefChem:1094780DTXCID101519039241-666-4phenyl glucuronidePhenyl b-D-glucuronidephenyl beta-D-glucuronidephenol O-(beta-D-glucuronide)
Show more names
Phenol-Glucuronidephenyl-β-d-glucuronidePhenyl β-D-GlucuronidePH-BETA-D-GLCA MONOHYDRATEPhenol O-(β-D-glucuronide)Phenyl β-D-glucuronide ,98%Phenyl-β-D-glucuronide
Phenyl-|A-D-glucuronidephenyl beta-glucuronide(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-phenoxytetrahydro-2H-pyran-2-carboxylic acidPhenyl-beta-D-glucuronidebeta-D-Glucopyranosiduronic acid, phenylphenyl beta-D-glucosiduronic acidEINECS 241-666-4C12H14O7
Database identifiers
- CAS
17685-05-1
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 315
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Acetylsalicylic acid
LogP0.73
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 158 · 158-160°C
- Boiling point
- 542 · 542.0±50.0 °C(Predicted)
- Density
- 1.587 · 1.587±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Sparingly, Sonicated)
- form
- Solid
- pka
- 2.75 · 2.75±0.70(Predicted)
- color
- White to Pale Yellow
- optical activity
- 20 · [α]20/D 87±5°, c = 1% in H2O
- BRN
- 89117 · 89117
- Stability
- Hygroscopic
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 3-10-21
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29329990
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
Applications
UsesA metabolite of Phenol.
UsesPhenyl-β-D-glucuronide has been used as a nonpeptide chromogen for testing biuret reagent and as a reference standard for phenol analysis in urine samples.
General DescriptionPhenyl-β-D-glucuronide is majorly used as a reference standard in chromatographic and mass spectrophotometry studies for quantifying glucuroconjugate metabolites in plasma and urine samples.
Suppliers28 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
杭州璟皓生物科技有限公司（原河南辛迪加生物）17513242016 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
上海丽康新材料有限公司+86-16631818819 +86-17736933208 · [email protected]
武汉开诺医药科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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