Mrv1652305261923512D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  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
M  END
> <DATABASE_ID>
T3D0255

> <DATABASE_NAME>
t3db

> <SMILES>
CCOCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
RTZKZFJDLAIYFH-UHFFFAOYSA-N

> <FORMULA>
C4H10O

> <MOLECULAR_WEIGHT>
74.1216

> <EXACT_MASS>
74.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.328323802385142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethoxyethane

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.8381653443333331

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.118795385024649

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
22.5097

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl ether

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0255

> <NAME>
Ethyl ether

> <CAS>
60-29-7

> <SYNONYMS>
1,1'-Oxybisethane; 1,1'-oxydiethane; 1-Ethoxyethane; 3-Oxapentane; Aether; Anaesthetic ether; Anesthesia ether; Diethyl ether; Diethylaether; Ether; Ethoxyethane; Ethyl oxide; Pronarcol; Solvent ether; Sulfuric ether; Sulfuric ether, anesthetic ether

> <TYPES>
Organic Compound; Solvent; Ether; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$