Marvin  11150512392D          

 13 13  0  0  0  0            999 V2000
   -0.7145   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1434    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1434    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 10  1  0  0  0  0
  4  6  2  0  0  0  0
 10  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <ID>
CHEBI:44915

> <NAME>
propofol

> <DEFINITION>
A phenol resulting from the formal substitution of the hydrogen at the 2 position of 1,3-diisopropylbenzene by a hydroxy group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44914; CHEBI:8495

> <SYNONYM>
propofolum; Propofol; Disoprofol; 2,6-Diisopropylphenol; 2,6-BIS(1-METHYLETHYL)PHENOL; 2,6-bis(1-methylethyl)phenol

> <IUPAC_NAME>
2,6-bis(propan-2-yl)phenol

> <INN>
propofol

> <BRAND_NAME>
Rapinovet; Disoprofol; Disoprivan; Diprivan

> <FORMULA>
C12H18O

> <MASS>
178.27072

> <MONOISOTOPIC_MASS>
178.13577

> <CHARGE>
0

> <SMILES>
CC(C)c1cccc(C(C)C)c1O

> <INCHI>
InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3

> <INCHIKEY>
OLBCVFGFOZPWHH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1866484

> <CAS_REGISTRY_NUMBER>
2078-54-8

> <CHEMIDPLUS>
2078-54-8

> <DRUGBANK_ACCESSION>
DB00818

> <KEGG_COMPOUND_ACCESSION>
C07523

> <KEGG_DRUG_ACCESSION>
D00549

> <LINCS_ACCESSION>
LSM-3847

> <NIST_CHEMISTRY_WEBBOOK>
2078-54-8

> <PDBECHEM_ACCESSION>
PFL

> <WIKIPEDIA_ACCESSION>
Propofol

$$$$