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

Details

Stereochemistry RACEMIC
Molecular Formula C13H18Br2N2O
Molecular Weight 378.103
Optical Activity ( + / - )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-HYDROXYDEMETHYLBROMHEXINE, TRANS-

SMILES

NC1=C(Br)C=C(Br)C=C1CN[C@H]2CCC[C@H](O)C2

InChI

InChIKey=ZZMWKUPIRQLVNP-QWRGUYRKSA-N
InChI=1S/C13H18Br2N2O/c14-9-4-8(13(16)12(15)5-9)7-17-10-2-1-3-11(18)6-10/h4-5,10-11,17-18H,1-3,6-7,16H2/t10-,11-/m0/s1

HIDE SMILES / InChI

Molecular Formula C13H18Br2N2O
Molecular Weight 378.103
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 20:59:45 UTC 2023
Edited
by admin
on Thu Jul 06 20:59:45 UTC 2023
Record UNII
UYO3WT6H94
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-HYDROXYDEMETHYLBROMHEXINE, TRANS-
Common Name English
CYCLOHEXANOL, 3-((2-AMINO-3,5-DIBROMOBENZYL)AMINO)-, TRANS-
Systematic Name English
Code System Code Type Description
FDA UNII
UYO3WT6H94
Created by admin on Thu Jul 06 20:59:45 UTC 2023 , Edited by admin on Thu Jul 06 20:59:45 UTC 2023
PRIMARY
PUBCHEM
145996744
Created by admin on Thu Jul 06 20:59:45 UTC 2023 , Edited by admin on Thu Jul 06 20:59:45 UTC 2023
PRIMARY
CAS
18683-90-4
Created by admin on Thu Jul 06 20:59:45 UTC 2023 , Edited by admin on Thu Jul 06 20:59:45 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
MAJOR
PLASMA