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>
CHEM000221

> <DATABASE_NAME>
chemdb

> <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>
(C10-C16) Alkylglycidyl ether; 1,1'-Oxybisethane; 1,1'-oxydiethane; 1,2-Ethanediol reaction products with nonylphenol glycidyl ether (PROVISIONAL)&#034;; 1-Ethoxyethane; 3-Oxapentane; Aether; Alcohols, C16-22, ethoxylated; Aliphatic ether; Aliphatic polyglycidyl ether; Alkenyl ether of alkanetriol polymer (generic); Alkoxylated aliphatic diisocyanate allyl ether (generic); Alkyl (C12-C13) glycidyl ether; Alkyl substituted aromatic glycidyl ether (generic); Amines, tallow alkyl, ethoxylated, compds. with polyethylene glycolhydrogen sulfate nonylphenyl ether; Anaesthetic ether; Anesthesia ether; Aromatic aldehyde, polymer with phenol, glycidyl ether; Bisphenol S mono ether (generic); Bisxylenol diglycidyl ether polymer (generic); Brominated polyphenyl ether (generic); diethyl ether; Diethyl ether; Diethylaether; Ethane, 1,1'-oxybis-; Ether; Ethoxyethane; Ethyl oxide; Ethyl(Tert-Amyl) ether; Haloalkyl substituted cyclic ether; Oligomeric phenolic ether (generic); Oxirane, 2-methyl-, polymer with oxirane, ether with 2,4(or 2,6)-bis[[bis(2-h ydroxyethyl)amino]methyl]phenol (5:1); Oxirane, 2-methyl-, polymer with oxirane, mono(2-ethylhexyl) ether; Oxirane, 2-methyl-, polymer with oxirane, mono(2-propylheptyl) ether; Oxirane, 2-methyl-, polymer with oxirane, monoacetate, 2-propen-1-yl ether; Oxirane, 2-methyl-, polymer with oxirane, mono[3-[1,3,3,3-tetramethyl-1-[(trimethylsilyl)oxy]-1-disiloxanyl]propyl] ether; Oxirane, 2-methyl-, polymer with oxirane, pentadecyl ether; Phenol, polymer with formaldehyde, glycidyl ether; Phenoxy alkyl ether (generic); Poly(oxy-1,2-ethanediyl), .alpha.-hydro-.omega.-hydroxy-, ether with .alpha.-fluoro-.omega.-(2-hydroxyethyl)poly(difluoromethylene) (1:1); Poly(oxy-1,2-ethanediyl), .alpha.-hydro-.omega.-hydroxy-, ether with 2-ethyl-2-(hydroxymethyl)-1,3-p ropanediol (3:1), phosphate; Polyethylene glycol mono(octylphenyl) ether; Polyfluoralkyl ether (generic); Polyglycerin alkyl ether (generic); Poly[oxy(methyl-1,2-ethanediyl)], .alpha.-hydro-.omega.-hydroxy-, ether with bis[[(2-hydroxyethyl)amino]methyl]phenol (3:1); Pronarcol; Solvent ether; Substituted benzamine thio-ether (generic); Sulfuric ether; Sulfuric ether, anesthetic ether; Tertiary amine alkyl ether (PROVISIONAL)

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

$$$$