Mrv1652305271900262D          

  6  5  0  0  0  0            999 V2000
   12.6438   -8.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583   -8.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0727   -8.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7872   -8.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5018   -8.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2162   -8.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  3   2   3   4
M  SDI   1  4   13.0010   -8.8814   13.0010   -7.6439
M  SDI   1  4   15.1445   -7.6439   15.1445   -8.8814
M  SBL   1  2   1   4
M  SMT   1 n
M  END
> <DATABASE_ID>
T3D0772

> <DATABASE_NAME>
t3db

> <SMILES>
[H]OCCO[H]

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

> <INCHI_KEY>
LYCAIKOWRPUZTN-UHFFFAOYSA-N

> <FORMULA>
C2H6O2

> <MOLECULAR_WEIGHT>
62.0678

> <EXACT_MASS>
62.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-1.53

> <ALOGPS_LOGS>
1.18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.50e+02 g/l

> <T3DB_ID>
T3D0772

> <NAME>
Ethylene glycol

> <CAS>
107-21-1

> <SYNONYMS>
1,2-Dihydroxyethane; 1,2-Ethandiol; 1,2-Ethanediol; 2-Hydroxyethanol; Aliphatic diol; Dihydroxyethane; Dowtherm SR 1; Ethane-1,2-diol; Ethanediol; Ethylene alcohol; Ethylene dihydrate; Ethylene glycol; Ethylene gycol; Fridex; Glycol; Glycol alcohol; Glycol, polyethylene; Glygen; HO-CH2-CH2-OH; Macrogol 400 BPC; Monoethylene glycol; Norkool

> <TYPES>
Organic Compound; Coolant; Solvent; Pollutant; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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