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Details

Stereochemistry ACHIRAL
Molecular Formula C13H12N4O4S
Molecular Weight 320.324
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-hydroxy-PhIP sulfate ester

SMILES

CN1C(NOS(O)(=O)=O)=NC2=C1C=C(C=N2)C3=CC=CC=C3

InChI

InChIKey=LPVOGSWZCYNQGE-UHFFFAOYSA-N
InChI=1S/C13H12N4O4S/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-21-22(18,19)20/h2-8H,1H3,(H,14,15,16)(H,18,19,20)

HIDE SMILES / InChI

Molecular Formula C13H12N4O4S
Molecular Weight 320.324
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
FP2RS8X767
Record Status Validated (UNII)
Record Version