ChEBI


 18 16  0  0  0  0  0  0  0  0  2 V2000
   23.3143  -24.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2170  -25.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1196  -24.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0222  -25.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9249  -24.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8275  -25.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7301  -24.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6328  -25.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5354  -24.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4381  -25.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4117  -25.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3407  -24.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433  -25.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5091  -24.5810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.8755  -23.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6064  -23.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1426  -25.6783    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   28.7472  -24.6451    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
M  CHG  2  17  -1  18   1
M  END
> <ID>
CHEBI:8984

> <NAME>
sodium dodecyl sulfate

> <DEFINITION>
An organic sodium salt that is the sodium salt of dodecyl hydrogen sulfate.

> <STAR>
3

> <SYNONYM>
sodium lauryl sulphate; Sodium lauryl sulfate; sodium dodecylsulfate; sodium dodecyl sulphate; Sodium dodecyl sulfate; SLS; SDS

> <FORMULA>
C12H25NaO4S

> <MASS>
288.38027

> <MONOISOTOPIC_MASS>
288.13712

> <CHARGE>
0

> <SMILES>
[Na+].CCCCCCCCCCCCOS([O-])(=O)=O

> <INCHI>
InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1

> <INCHIKEY>
DBMJMQXJHONAFJ-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
3599286

> <CAS_REGISTRY_NUMBER>
151-21-3

> <GMELIN_REGISTRY_NUMBER>
117722

> <CHEMIDPLUS>
151-21-3

> <DRUGBANK_ACCESSION>
DB00815

> <KEGG_COMPOUND_ACCESSION>
C11166

> <KEGG_DRUG_ACCESSION>
D01045

> <PUBMED_CITATION>
29079364

$$$$