Mrv0541 02241221112D          

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8359    1.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.3438    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5504   -2.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  CHG  2   1   1  11  -1
M  END
> <DATABASE_ID>
CHEM003821

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].CC(=O)C1=C([O-])OC(C)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,11H,1-2H3;/q;+1/p-1

> <INCHI_KEY>
ISZAPZSICMMUCY-UHFFFAOYSA-M

> <FORMULA>
C8H7NaO4

> <MOLECULAR_WEIGHT>
190.1285

> <EXACT_MASS>
190.024203387

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.472366830653366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 3-acetyl-6-methyl-4-oxo-4H-pyran-2-olate

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.8461024456666666

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.351405531573188

> <JCHEM_PKA_STRONGEST_BASIC>
-5.474892530285999

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
63.2088

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-acetyl-6-methyl-4-oxopyran-2-olate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4865

> <NAME>
Sodium dehydroacetate

> <CAS>
4418-26-2

> <SYNONYMS>
2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, ion(1-), sodium; 2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, monosodium salt; 2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, sodium salt; 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione sodium salt; Dehydroacetic acid, sodium salt; Dha-S; Dha-sodium; DHN; Harven; New Side S 01; Prevan; Sodium 3-acetyl-6-methyl-2,4-pyrandione; Sodium 3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione; Sodium dehydroacetate (NF); Sodium dehydroacetic acid

> <TYPES>
Organic Compound; Ester; Food Toxin; Plant Toxin; Metabolite; Preservative; Household Toxin; Synthetic Compound; Food Additive

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