Mrv1572004251606312D          

 16 15  0  0  0  0            999 V2000
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009686

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CCC(=O)OOC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O8/c9-5(10)1-3-7(13)15-16-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
MKTOIPPVFPJEQO-UHFFFAOYSA-N

> <FORMULA>
C8H10O8

> <MOLECULAR_WEIGHT>
234.16

> <EXACT_MASS>
234.037567282

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.57577837659933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3-carboxypropanoyl)peroxy]-4-oxobutanoic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.5116909946666666

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.062554491643531

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4604945003184553

> <JCHEM_PKA_STRONGEST_BASIC>
-7.396275298701793

> <JCHEM_POLAR_SURFACE_AREA>
127.19999999999999

> <JCHEM_REFRACTIVITY>
45.21880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinyl peroxide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butanoic acid, 4,4'-dioxybis[4-oxo-

> <CAS>
123-23-9

$$$$