Mrv0541 02241205512D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007884

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

> <INCHI_KEY>
MTHSVFCYNBDYFN-UHFFFAOYSA-N

> <FORMULA>
C4H10O3

> <MOLECULAR_WEIGHT>
106.1204

> <EXACT_MASS>
106.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.227582756107395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-hydroxyethoxy)ethan-1-ol

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-1.2556545890000002

> <ALOGPS_LOGS>
0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.422441791175238

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.820125775308025

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458064657768437

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
25.597099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylene glycol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Diethylene glycol

> <CAS>
111-46-6

> <SYNONYMS>
2,2'-oxydiethanol; 2-(2-hydroxyethoxy)ethan-1-ol; 2-Oxepanone, homopolymer, ester with 2,2'-oxybis[ethanol] (2:1), bis(hydrogen 1,2-benzenedicarboxylate); 2-Oxepanone, polymer with 2,2'-oxybis[ethanol]; Ethanol, 2,2'-oxybis-

> <TYPES>
Human Neurotoxin

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