This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Benzyl 2,6-dihydroxybenzoate

PubChem CID: 10586364

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Benzyl 2,6-dihydroxybenzoate, 2,6-Dihydroxybenzoic Acid Benzyl Ester, 85985-75-7, Verimol K, SCHEMBL3919215, DTXSID30442151, DB-129715
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CCC1CCCCC1)C1CCCCC1
Np Classifier Class Simple phenolic acids
Deep Smiles O=CccO)cccc6O)))))))OCcccccc6
Heavy Atom Count 18.0
Classyfire Class Benzene and substituted derivatives
Scaffold Graph Node Level OC(OCC1CCCCC1)C1CCCCC1
Classyfire Subclass Benzoic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 263.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name benzyl 2,6-dihydroxybenzoate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 3.1
Gsk 4 400 Rule True
Molecular Formula C14H12O4
Scaffold Graph Node Bond Level O=C(OCc1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key UONCJNZKQVIGHS-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0714285714285714
Logs -3.111
Rotatable Bond Count 4.0
Logd 3.366
Synonyms benzyl 2,6-dihydroxybenzoate
Esol Class Soluble
Functional Groups cC(=O)OC, cO
Compound Name Benzyl 2,6-dihydroxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 244.074
Formal Charge 0.0
Monoisotopic Mass 244.074
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 244.24
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.5429585333333327
Inchi InChI=1S/C14H12O4/c15-11-7-4-8-12(16)13(11)14(17)18-9-10-5-2-1-3-6-10/h1-8,15-16H,9H2
Smiles C1=CC=C(C=C1)COC(=O)C2=C(C=CC=C2O)O
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Phenolic acids (C6-C1)