Mrv0541 09131211552D          

 16 15  0  0  0  0            999 V2000
    5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  1  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003675

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
YCPOZVAOBBQLRI-UHFFFAOYSA-N

> <FORMULA>
C6H14O8S2

> <MOLECULAR_WEIGHT>
278.301

> <EXACT_MASS>
278.013008804

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.614924792298275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxy-4-(methanesulfonyloxy)butyl methanesulfonate

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-2.5970205199999996

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.42764061572851

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.989807576484225

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5463876459423735

> <JCHEM_POLAR_SURFACE_AREA>
127.19999999999999

> <JCHEM_REFRACTIVITY>
51.9836

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
treosulfan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4717

> <NAME>
Treosulfan

> <CAS>
299-75-2

> <SYNONYMS>
(2S,3S)-Threitol 1,4-bismethanesulfonate; 1,4-Dimethanesulfonate(2S,3S)-Threitol; 1,4-DimethanesulfonateL-(+ )-Threitol; 1,4-DimethanesulfonateL-Threitol; DHB; Dihydroxybusulfan; Dihydroxymyleran; L-Threitol 1,4-dimethanesulfonate; L-Threitol, 1, 4-bis(methanesulfonate); L-Threitol-1, 4-bis(methanesulfonate); L-Threitol-1,4-bis(methanesulfonate); L-Threityl dimesylate; Tresulfan

> <TYPES>
Organic Compound; Drug; Metabolite; Synthetic Compound

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