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Showing structure for FDB012843 (Benzene)
Mrv1652303202019012D 6 6 0 0 0 0 999 V2000 -0.8705 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5849 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5849 -0.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 -1.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 -0.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 M END > <DATABASE_ID> FDB012843 > <DATABASE_NAME> foodb > <SMILES> C1=CC=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H > <INCHI_KEY> UHOVQNZJYSORNB-UHFFFAOYSA-N > <FORMULA> C6H6 > <MOLECULAR_WEIGHT> 78.1118 > <EXACT_MASS> 78.046950192 > <JCHEM_ACCEPTOR_COUNT> 0 > <JCHEM_ATOM_COUNT> 12 > <JCHEM_AVERAGE_POLARIZABILITY> 8.891672212088666 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> benzene > <ALOGPS_LOGP> 2.03 > <JCHEM_LOGP> 1.973245816 > <ALOGPS_LOGS> -1.85 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_POLAR_SURFACE_AREA> 0.0 > <JCHEM_REFRACTIVITY> 26.058 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.11e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> benzene > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for FDB012843 (Benzene)