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

Details

Stereochemistry ABSOLUTE
Molecular Formula C17H12Br2O4
Molecular Weight 440.0825
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1'-HYDROXYBENZBROMARONE, (S)-

SMILES

C[C@@]([H])(c1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)Br)O)Br)O

InChI

InChIKey=ZYHWDBVIUWBPCO-QMMMGPOBSA-N
InChI=1S/C17H12Br2O4/c1-8(20)17-14(10-4-2-3-5-13(10)23-17)15(21)9-6-11(18)16(22)12(19)7-9/h2-8,20,22H,1H3/t8-/m0/s1

HIDE SMILES / InChI

Molecular Formula C17H12Br2O4
Molecular Weight 440.0825
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Jun 25 22:23:06 UTC 2021
Edited
by admin
on Fri Jun 25 22:23:06 UTC 2021
Record UNII
S1ZQR2P94D
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1'-HYDROXYBENZBROMARONE, (S)-
Common Name English
(3,5-DIBROMO-4-HYDROXYPHENYL)(2-(1-HYDROXYETHYL)-3-BENZOFURANYL)METHANONE, (S)-
Systematic Name English
METHANONE, (3,5-DIBROMO-4-HYDROXYPHENYL)(2-(1-HYDROXYETHYL)-3-BENZOFURANYL)-, (S)-
Systematic Name English
Code System Code Type Description
CAS
152886-01-6
Created by admin on Fri Jun 25 22:23:06 UTC 2021 , Edited by admin on Fri Jun 25 22:23:06 UTC 2021
PRIMARY
PUBCHEM
145996707
Created by admin on Fri Jun 25 22:23:06 UTC 2021 , Edited by admin on Fri Jun 25 22:23:06 UTC 2021
PRIMARY
FDA UNII
S1ZQR2P94D
Created by admin on Fri Jun 25 22:23:06 UTC 2021 , Edited by admin on Fri Jun 25 22:23:06 UTC 2021
PRIMARY
Related Record Type Details
RACEMATE -> ACTIVE ENANTIOMER