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Showing structure for FDB000918 (Saccharin)
Mrv1652306251823462D 12 13 0 0 0 0 999 V2000 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 2.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 2.7488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 4 2 0 0 0 0 6 5 1 0 0 0 0 7 5 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 12 6 1 0 0 0 0 12 8 1 0 0 0 0 12 10 2 0 0 0 0 12 11 2 0 0 0 0 M END > <DATABASE_ID> FDB000918 > <DATABASE_NAME> foodb > <SMILES> OC1=NS(=O)(=O)C2=CC=CC=C12 > <INCHI_IDENTIFIER> InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) > <INCHI_KEY> CVHZOJJKTDOEJC-UHFFFAOYSA-N > <FORMULA> C7H5NO3S > <MOLECULAR_WEIGHT> 183.185 > <EXACT_MASS> 182.999013721 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 17 > <JCHEM_AVERAGE_POLARIZABILITY> 16.015009457734525 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione > <ALOGPS_LOGP> 0.02 > <JCHEM_LOGP> 0.44881351366666666 > <ALOGPS_LOGS> -1.97 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.9444174327920112 > <JCHEM_POLAR_SURFACE_AREA> 63.24 > <JCHEM_REFRACTIVITY> 42.39430000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.95e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 2H-1lambda6,2-benzothiazole-1,1,3-trione > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB000918 (Saccharin)