Marvin  01121215172D          

 10 10  0  0  0  0            999 V2000
   -2.4161    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
M  END
> <ID>
CHEBI:64275

> <NAME>
2-phenoxyethanol

> <DEFINITION>
An aromatic ether that is phenol substituted on oxygen by a 2-hydroxyethyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:63572

> <SYNONYM>
Phenylmonoglycol ether; Phenyl cellosolve; Phenoxytol; Phenoxyethanol; Ethylene glycol monophenyl ether; beta-Hydroxyethyl phenyl ether; 2-Phenoxyethyl alcohol; 2-Hydroxyethyl phenyl ether; 1-Hydroxy-2-phenoxyethane

> <IUPAC_NAME>
2-phenoxyethanol

> <FORMULA>
C8H10O2

> <MASS>
138.16380

> <MONOISOTOPIC_MASS>
138.06808

> <CHARGE>
0

> <SMILES>
OCCOc1ccccc1

> <INCHI>
InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2

> <INCHIKEY>
QCDWFXQBSFUVSP-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1364011

> <CAS_REGISTRY_NUMBER>
122-99-6

> <REAXYS_REGISTRY_NUMBER>
1364011

> <CHEMIDPLUS>
122-99-6

> <PDBECHEM_ACCESSION>
268

> <WIKIPEDIA_ACCESSION>
Phenoxyethanol

> <PUBMED_CITATION>
21616561; 21835019

$$$$