Ketcher 06052309232D 1   1.00000     0.00000     0

 10  9  0     0  0            999 V2000
   11.8982   -4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0311   -4.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8982   -3.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7653   -4.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0311   -5.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1657   -4.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1657   -6.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3004   -4.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3004   -5.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7165   -4.8015    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  4  1  1  0     0  0
  3  1  2  0     0  0
  5  2  1  0     0  0
  6  2  2  0     0  0
  7  5  2  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
  9  8  2  0     0  0
M  CHG  2   4  -1  10   1
M  END
> <ID>
CHEBI:113455

> <NAME>
sodium benzoate

> <DEFINITION>
An organic sodium salt resulting from the replacement of the proton from the carboxy group of benzoic acid by a sodium ion.

> <STAR>
3

> <SYNONYM>
E211; Benzoic acid, sodium salt

> <IUPAC_NAME>
sodium benzoate

> <BRAND_NAME>
Sodium benzoate

> <FORMULA>
C7H5NaO2

> <MASS>
144.103

> <MONOISOTOPIC_MASS>
144.01872

> <CHARGE>
0

> <SMILES>
[Na+].[O-]C(=O)C1=CC=CC=C1

> <INCHI>
InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1

> <INCHIKEY>
WXMKPNITSTVMEF-UHFFFAOYSA-M

> <CAS_REGISTRY_NUMBER>
532-32-1

> <REAXYS_REGISTRY_NUMBER>
1100243

> <CHEMIDPLUS>
532-32-1

> <KEGG_DRUG_ACCESSION>
D02277

> <NIST_CHEMISTRY_WEBBOOK>
532-32-1

> <WIKIPEDIA_ACCESSION>
Sodium_benzoate

> <PUBMED_CITATION>
25377186; 25582668; 26585641; 26706697; 26749113; 26870932; 26875563; 26907495; 26951541; 26989415; 27000017

$$$$