Mrv0541 02251418092D          

 11 11  0  0  0  0            999 V2000
    1.9005   -3.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -3.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -2.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -4.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -3.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -3.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -4.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -3.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -4.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -3.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 11  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
> <ID>
CHEBI:31835

> <NAME>
methylparaben

> <DEFINITION>
A 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blueberries.

> <STAR>
3

> <SYNONYM>
p-Oxybenzoesauremethylester; p-methoxycarbonylphenol; p-hydroxybenzoic acid methyl ester; p-carbomethoxyphenol; Methyl parahydroxybenzoate; methyl paraben; methyl p-hydroxybenzoate; INS number 218; INS No. 218; FEMA No. 2710; E218; E 218; 4-hydroxybenzoic acid methyl ester

> <IUPAC_NAME>
methyl 4-hydroxybenzoate

> <BRAND_NAME>
Tegosept M; Solbrol; Septos; Preserval; Paridol; Nipagin; Moldex; Metoxyde; Methyl chemosept; Methyl butex; Methaben; Metaben; Maseptol

> <FORMULA>
C8H8O3

> <MASS>
152.14730

> <MONOISOTOPIC_MASS>
152.04734

> <CHARGE>
0

> <SMILES>
COC(=O)c1ccc(O)cc1

> <INCHI>
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

> <INCHIKEY>
LXCFILQKKLGQFO-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
99-76-3

> <CHEMIDPLUS>
99-76-3

> <KEGG_DRUG_ACCESSION>
D01400

> <NIST_CHEMISTRY_WEBBOOK>
99-76-3

> <PDBECHEM_ACCESSION>
MPB

> <WIKIPEDIA_ACCESSION>
Methylparaben

> <PUBMED_CITATION>
12115834; 12387298; 16938376; 17306434; 17351650; 22734461; 23068419; 23324734; 24083322; 6631690; 7334386

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