Marvin  01281011512D          

 23 22  0  0  0  0            999 V2000
   -0.4714   -0.5009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -0.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    1.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    1.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267   -0.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122   -1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    2.3801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <ID>
CHEBI:55413

> <NAME>
4-methylaminophenol sulfate

> <DEFINITION>
The sulfate salt of 4-methylaminophenol.

> <STAR>
3

> <SYNONYM>
Paramethylaminophenol sulfate; p-Methylaminophenolsulfate; p-Methylaminophenol sulphate (2:1); p-Methylaminophenol sulfate; N-Methyl-p-aminophenol sulfate; Metol; Bis(4-hydroxy-N-methylanilinium) sulphate; 4-(methylamino)phenol sulfate (2:1) (salt); 4-(Methylamino)phenol sulfate

> <IUPAC_NAME>
bis[4-(methylamino)phenol] sulfate

> <FORMULA>
C14H20N2O6S

> <MASS>
344.38300

> <MONOISOTOPIC_MASS>
344.10421

> <CHARGE>
0

> <SMILES>
OS(O)(=O)=O.CNc1ccc(O)cc1.CNc1ccc(O)cc1

> <INCHI>
InChI=1S/2C7H9NO.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4)

> <INCHIKEY>
ZVNPWFOVUDMGRP-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3919382

> <CAS_REGISTRY_NUMBER>
55-55-0

> <REAXYS_REGISTRY_NUMBER>
3919382

> <CHEMIDPLUS>
55-55-0

> <KEGG_COMPOUND_ACCESSION>
C11206

> <WIKIPEDIA_ACCESSION>
Metol

> <PUBMED_CITATION>
1395635; 23128046

$$$$