U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C8H8F3NO5S
Molecular Weight 287.213
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-(AMINOMETHYL)-4-(TRIFLUOROMETHOXY)PHENYLSULFATE

SMILES

NCC1=CC(OC(F)(F)F)=CC=C1OS(O)(=O)=O

InChI

InChIKey=MTFDBOXMNZOZNL-UHFFFAOYSA-N
InChI=1S/C8H8F3NO5S/c9-8(10,11)16-6-1-2-7(5(3-6)4-12)17-18(13,14)15/h1-3H,4,12H2,(H,13,14,15)

HIDE SMILES / InChI

Molecular Formula C8H8F3NO5S
Molecular Weight 287.213
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 16:54:32 GMT 2023
Edited
by admin
on Sat Dec 16 16:54:32 GMT 2023
Record UNII
9KB1DMK0VJ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-(AMINOMETHYL)-4-(TRIFLUOROMETHOXY)PHENYLSULFATE
Common Name English
PHENOL, 2-(AMINOMETHYL)-4-(TRIFLUOROMETHOXY)-, 1-(HYDROGEN SULFATE)
Systematic Name English
CP-122721 METABOLITE M12
Common Name English
Code System Code Type Description
PUBCHEM
151126044
Created by admin on Sat Dec 16 16:54:32 GMT 2023 , Edited by admin on Sat Dec 16 16:54:32 GMT 2023
PRIMARY
FDA UNII
9KB1DMK0VJ
Created by admin on Sat Dec 16 16:54:32 GMT 2023 , Edited by admin on Sat Dec 16 16:54:32 GMT 2023
PRIMARY
EPA CompTox
DTXSID401025037
Created by admin on Sat Dec 16 16:54:32 GMT 2023 , Edited by admin on Sat Dec 16 16:54:32 GMT 2023
PRIMARY
CAS
869845-09-0
Created by admin on Sat Dec 16 16:54:32 GMT 2023 , Edited by admin on Sat Dec 16 16:54:32 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
IN POOR METABOLIZER HUMAN SUBJECTS
URINE
PARENT -> METABOLITE
IN EXTENSIVE METABOLIZER HUMAN SUBJECTS
URINE