Mrv0541 02241205062D          

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    4.2648    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9793   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  3   1   2   7  -1  10  -1
M  END
> <DATABASE_ID>
T3D1227

> <DATABASE_NAME>
t3db

> <SMILES>
[Cu++].OC(C(O)C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O6.Cu/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2

> <INCHI_KEY>
RSJOBNMOMQFPKQ-UHFFFAOYSA-L

> <FORMULA>
C4H4CuO6

> <MOLECULAR_WEIGHT>
211.617

> <EXACT_MASS>
210.930388939

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
10.822152417830324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
copper(2+) ion 2,3-dihydroxybutanedioate

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889946

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7190410038171646

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439462

> <JCHEM_POLAR_SURFACE_AREA>
120.72

> <JCHEM_REFRACTIVITY>
47.887600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) ion tartrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1227

> <NAME>
Copper tartrate

> <CAS>
27004-40-6

> <SYNONYMS>
Copper(II) tartarate

> <TYPES>
Organic Compound; Copper Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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