ChEBI


 10 10  0  0  0  0  0  0  0  0  1 V2000
   10.9295   -7.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6467   -7.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157   -7.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9191   -6.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6570   -8.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3605   -6.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2191   -8.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2019   -5.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9433   -8.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3777   -8.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <ID>
CHEBI:16572

> <NAME>
3-ethylcatechol

> <DEFINITION>
The simplest member of the class of  3-ethylcatechols that is catechol bearing an ethyl substituent at position 3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11794; CHEBI:1500; CHEBI:20015

> <SYNONYM>
3-ethylcatechol; 3-Ethylcatechol; 3-Ethyl-benzene-1,2-diol; 3-ethyl-benzene-1,2-diol; 2,3-Dihydroxyethylbenzene; 2,3-dihydroxyethylbenzene

> <IUPAC_NAME>
3-ethylbenzene-1,2-diol

> <FORMULA>
C8H10O2

> <MASS>
138.16380

> <MONOISOTOPIC_MASS>
138.06808

> <CHARGE>
0

> <SMILES>
CCc1cccc(O)c1O

> <INCHI>
InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3

> <INCHIKEY>
UUCQGNWZASKXNN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
933-99-3

> <REAXYS_REGISTRY_NUMBER>
2326443

> <CHEMIDPLUS>
933-99-3

> <KEGG_COMPOUND_ACCESSION>
C06728

$$$$