Chemical identity

Diflunisal Acyl Glucuronide

CAS 58446-30-3 · C19H16F2O9

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-12900
PubChem CID173625
NameDiflunisal Acyl Glucuronide
CAS RN58446-30-3
Molecular formulaC19H16F2O9
Molecular weight426.33 g/mol
IUPAC name(2S,3S,4S,5R,6S)-6-((2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carbonyl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
InChIKeyHDNSISKAKJZJPR-NAHJCDBISA-N

02Structure identifiers

2D structurePubChem CID 173625
Two-dimensional chemical structure of Diflunisal Acyl Glucuronide, CAS 58446-30-3
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 5 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres5
Unassigned stereocentres0
Ring count3
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESC1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
InChINot listed
Formula from structureC19H16F2O9
Molecular weight from structure426.33 g/mol

03Stereochemistry

The published structure contains 5 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres5Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 32Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 58446-30-3 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 58446-30-3 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Diflunisal

View API and impurity family

Other names

  • Diflunisal acyl glucuronide
  • 58446-30-3
  • Diflunisal glucuronide ester
  • DTXSID10207144
  • beta-D-Glucopyranuronic acid, 1-(2',4'-difluoro-4-hydroxy(1,1'-biphenyl)-3-carboxylate)
  • H5X8Z2EL2T
  • RefChem:133584
  • Diflunisal acyl-I2-D-glucuronide
  • DTXCID10129635
  • (2S,3S,4S,5R,6S)-6-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
  • CHEMBL3638309
  • C19H16F2O9

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources