Mrv0541 02241205452D          

 13 13  0  0  0  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3627

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)N(CO)C(=O)N(CO)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O4/c1-7(2)5(12)8(3-10)6(13)9(7)4-11/h10-11H,3-4H2,1-2H3

> <INCHI_KEY>
WSDISUOETYTPRL-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O4

> <MOLECULAR_WEIGHT>
188.1812

> <EXACT_MASS>
188.079706882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.86701244276249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-1.1613403473333332

> <ALOGPS_LOGS>
0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.231637093605908

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.62597593189411

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2501427340464657

> <JCHEM_POLAR_SURFACE_AREA>
81.08000000000001

> <JCHEM_REFRACTIVITY>
42.25030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dmdm hydantoin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3627

> <NAME>
1,3-Dimethylol-5,5-dimethylhydantoin

> <CAS>
6440-58-0

> <SYNONYMS>
1,3-Bis(hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione; 1,3-Bis(hydroxymethyl)-5,5-dimethylhydantoin; 1,3-Bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione; 1,3-Di(hydroxymethyl)-5,5-dimethylhydantoin; 1,3-dimethylol-5,5-dimethyl-hydantoin; Dantoin dmdmh 55; Dantoin-DMDMH; Dimethylol-5,5-dimethylhydantoin; DMDM hydantoin; Dmdmh; Dmdmh 55; Glycoserve-DMDMH; Glydant

> <TYPES>
Organic Compound; Amine; Amide; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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