4'-hydroxycelecoxib (Q27252289)

hydroxycelecoxib (English)

14 October 2016

chemical formula

C₁₇H₁₄F₃N₃O₃S

1 reference

hydroxycelecoxib (English)

14 October 2016

canonical SMILES

C1=CC(=CC=C1CO)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F

1 reference

hydroxycelecoxib (English)

InChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-15(12-3-1-11(10-24)2-4-12)23(22-16)13-5-7-14(8-6-13)27(21,25)26/h1-9,24H,10H2,(H2,21,25,26)

14 October 2016

Identifiers

InChI

1 reference

hydroxycelecoxib (English)

ICRSYPPLGADZKA-UHFFFAOYSA-N

14 October 2016

InChIKey

1 reference

Global Substance Registration System

hydroxycelecoxib (English)

14 October 2016

1 reference

UNII

1DIW8DT7Q3

4'-hydroxycelecoxib (English)

14 October 2016

1 reference

4-{5-[4-(Hydroxymethyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}benzenesulfonamide (English)

14 October 2016

1 reference

hydroxycelecoxib (English)

14 October 2016

1 reference

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

PRIMARY ALCOHOL METABOLITE OF CELECOXIB (English)

14 October 2016

1 reference

1 reference

DSSTOX compound identifier

DTXCID30383535

0 references

Human Metabolome Database ID

HMDB0013995

1 reference

based on heuristic

inferred from InChIKey

UNII

1DIW8DT7Q3

1 reference

stated in

Global Substance Registration System

UNII

1DIW8DT7Q3

4'-hydroxycelecoxib (English)