Mrv1572004191601482D          

  7  6  0  0  0  0            999 V2000
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006264

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3/c1-4(6)7-3-2-5/h5H,2-3H2,1H3

> <INCHI_KEY>
HXDLWJWIAHWIKI-UHFFFAOYSA-N

> <FORMULA>
C4H8O3

> <MOLECULAR_WEIGHT>
104.105

> <EXACT_MASS>
104.047344118

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.304647762497268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyethyl acetate

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.7675536703333332

> <ALOGPS_LOGS>
0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.096566943946026

> <JCHEM_PKA_STRONGEST_BASIC>
-2.756561618718007

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
23.7051

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-ethanediol, monoacetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
LANOLIN

> <CAS>
8020-84-6

> <SYNONYMS>
Acetylated lanolin; Lanolin, acetate

$$$$