Mrv1652303202019022D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    1.1271    0.0000 O   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
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4943

> <DATABASE_NAME>
t3db

> <SMILES>
CCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3

> <INCHI_KEY>
ZNQVEEAIQZEUHB-UHFFFAOYSA-N

> <FORMULA>
C4H10O2

> <MOLECULAR_WEIGHT>
90.121

> <EXACT_MASS>
90.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.273253128595224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxyethan-1-ol

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.2087446223333338

> <ALOGPS_LOGS>
0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121339814875743

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7457259649733503

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
24.053399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxyethanol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4943

> <NAME>
2-Ethoxyethanol

> <CAS>
110-80-5

> <SYNONYMS>
2-Ethoxy-Ethanol; 2-Ethoxyethanol (cellosolve); 2-Ethoxyethyl alcohol; Athylenglykol-monoathylather; beta-Ethoxyethanol; Bikanol E 1; Bikanol E1; Cellosolve; Cellosolve solvent; Cellosolve(R); Celosolv; Dowanol 8; Dowanol ee; Ee solvent; EGEE; Emkanol; Eter monoetilico del etilenglicol; Ether monoethylique de L'ethylene-glycol; Ethoxyethanol; Ethyl 2-hydroxyethyl ether; Ethyl cellosolve; Ethyl ethylene glycol; Ethyl glycol; Ethyl icinol; Ethyl-2-hydroxyethyl ether; Ethylene glycol ethyl ether; Ethylene glycol monoethyl ether; Ethylene glycol monoethyl ether (egmee); Ethylethylene glycol; Etoksyetylowy alkohol; ETX; Glycol ether ee; Glycol ethyl ether; Glycol monoethyl ether; HOCH2CH2OC2H5; HSDB 54; Hydroxy ether; Jeffersol ee; Oxitol; Plastiazan 60; Poly-solv ee; Solvid; Solvulose

> <TYPES>
Organic Compound; Solvent; Ether; Pollutant; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound; Food Additive

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