Mrv1652308242218552D
13 13 0 0 0 0 999 V2000
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 2 0 0 0 0
7 13 2 0 0 0 0
2 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341103
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1=CC=C(O)C(OS(O)(=O)=O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C6H6O6S/c7-4-1-2-5(8)6(3-4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)
> <INCHI_KEY>
KPNJNZJHUDWKHX-UHFFFAOYSA-N
> <FORMULA>
C6H6O6S
> <MOLECULAR_WEIGHT>
206.17
> <EXACT_MASS>
205.988509087
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
16.77591699803558
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2,5-dihydroxyphenyl)oxidanesulfonic acid
> <ALOGPS_LOGP>
-0.72
> <JCHEM_LOGP>
1.2372365046666665
> <ALOGPS_LOGS>
-1.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.476160414820326
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.615835475599937
> <JCHEM_PKA_STRONGEST_BASIC>
-4.33822050805916
> <JCHEM_POLAR_SURFACE_AREA>
104.06
> <JCHEM_REFRACTIVITY>
41.99250000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.67e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2,5-dihydroxyphenyl)oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$