Marvin  04091013592D          

 20 21  0  0  0  0            999 V2000
   17.0151  -11.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8626   -9.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2551   -6.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1036   -7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4071   -7.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041   -8.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4076   -8.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1057  -12.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9537  -10.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9542  -13.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022  -11.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7116  -11.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5596  -10.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2561   -9.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052  -11.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022  -12.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2567  -10.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507  -13.1544    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.8631  -10.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4081  -11.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 14  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <ID>
CHEBI:59177

> <NAME>
bromazine

> <DEFINITION>
A  tertiary amino compound that is the 4-bromobenzhydryl ether of 2-(dimethylamino)ethanol. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies.

> <STAR>
3

> <SYNONYM>
bromodiphenhydramine; beta-dimethylaminoethyl p-bromobenzhydryl ether; beta-(p-bromobenzhydryloxy)ethyldimethylamine; 2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine

> <IUPAC_NAME>
2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine

> <INN>
bromazinum; bromazine; bromazine; bromazina

> <FORMULA>
C17H20BrNO

> <MASS>
334.25100

> <MONOISOTOPIC_MASS>
333.07283

> <CHARGE>
0

> <SMILES>
CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1

> <INCHI>
InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3

> <INCHIKEY>
NUNIWXHYABYXKF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2057153

> <CAS_REGISTRY_NUMBER>
118-23-0

> <REAXYS_REGISTRY_NUMBER>
2057153

> <CHEMIDPLUS>
118-23-0

> <DRUGBANK_ACCESSION>
DB01237

> <NIST_CHEMISTRY_WEBBOOK>
118-23-0

> <WIKIPEDIA_ACCESSION>
Bromazine

$$$$