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.

3,4-Methylenedioxyphenol

PubChem CID: 68289

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

Compound Synonyms Sesamol, 533-31-3, 1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol, 5-Hydroxy-1,3-benzodioxole, 3,4-(Methylenedioxy)phenol, 3,4-Methylendioxyphenol, Methylene ether of oxyhydroquinone, Phenol, 3,4-(methylenedioxy)-, 5-Benzodioxolol, benzo[d][1,3]dioxol-5-ol, 2H-1,3-Benzodioxol-5-Ol, MFCD00005827, CCRIS 1386, benzodioxol-5-ol, EINECS 208-561-5, UNII-94IEA0NV89, NSC 59256, BRN 0127405, 94IEA0NV89, DTXSID9021267, ORISTAR MDP, AI3-17298, NSC-59256, CHEBI:9126, DTXCID101267, HSDB 8495, 1,3-Benzodioxol-5-ol (Sesamol), 5-19-02-00532 (Beilstein Handbook Reference), 4-hydroxy-1,2-methylenedioxybenzene, sesamol lithium, sesamol sodium, sesamol, ion (1+), sesamol titanium (+4), BZX, 1,2,4-Benzenetriol methylene ether, Sesamol (Standard), Sesamol, 98%, 3ao1, 1,3-dioxaindan-5-ol, 4,5-methylenedioxyphenol, 3,4-methylendioxy-phenol, benzo[1,3]dioxol-5-ol, 3,4-methylenedioxy phenol, 3,4-methylenedioxy-phenol, 1, 3-Benzodioxol-5-ol, 3,4 Methylenedioxy Phenol, (3,4-methylenedioxy)phenol, Sesamol, analytical standard, Phenol,4-(methylenedioxy)-, SCHEMBL20959, 5-Hydroxybenzo[1,3]dioxole, 3,4-(Methylenedioxy)-Phenol, 5-hydroxy-1,3-benzodioxolane, 5-hydroxy-benzo[1.3]dioxole, 5-Hydroxy-1, 3-benzodioxole, 5-hydroxylbenzo[1,3]dioxolane, 1,3-Benzodioxol-5-ol, 9CI, CHEMBL1517998, BDBM36291, HY-N1417R, WLN: T56 BO DO CHJ GQ, BCP14043, HY-N1417, NSC59256, YLB93205, Tox21_201211, 3,4-(Methylenedioxy)phenol, 1,3-Benzodioxol-5-ol, 5-Benzodioxolol, BBL027539, s3626, STK568334, Sesamol, purum, >=98.0% (GC), AKOS005493905, CCG-266144, FS38157, GF-0128, SDCCGMLS-0066221.P001, NCGC00091628-01, NCGC00091628-02, NCGC00258763-01, AC-11668, AC-35089, CAS-533-31-3, Sesamol, Vetec(TM) reagent grade, 98%, SY015819, DB-021955, CS-0016841, NS00013864, S0418, EN300-19382, A25062, Q418080, SR-01000944738, SR-01000944738-1, F0001-1376, Z104473678, InChI=1/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H, 208-561-5, 5-Hydroxy-1,3-benzodioxole, 5-Benzodioxolol, 3,4-Methylendioxyphenol, 3,4-methylenedioxyphenoL, 3,4-(Methylenedioxy)phenol, sesamoL, 1,3-Benzodioxol-5-ol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 38.7
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CCCC2C1
Deep Smiles Occcccc6)OCO5
Heavy Atom Count 10.0
Classyfire Class Benzodioxoles
Description Isolated from sesame oil. Sesamol is found in fats and oils and sesame.
Scaffold Graph Node Level C1CCC2OCOC2C1
Isotope Atom Count 0.0
Molecular Complexity 126.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P22309, P08684, P10275, P37231, Q7ZJM1
Iupac Name 1,3-benzodioxol-5-ol
Prediction Hob 1.0
Class Benzodioxoles
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Target Id NPT109
Xlogp 1.2
Superclass Organoheterocyclic compounds
Gsk 4 400 Rule True
Molecular Formula C7H6O3
Scaffold Graph Node Bond Level c1ccc2c(c1)OCO2
Prediction Swissadme 0.0
Inchi Key LUSZGTFNYDARNI-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.1428571428571428
Logs -1.251
Rotatable Bond Count 0.0
State Solid
Logd 1.331
Synonyms 1, 3-Benzodioxol-5-ol, 1,2,4-Benzenetriol methylene ether, 1,3-benzodioxol-5-ol, 1,3-Benzodioxol-5-ol, 9CI, 3,4-(Methylenedioxy)-phenol, 3,4-(Methylenedioxy)phenol, 5-Benzodioxolol, 5-Hydroxy-1, 3-benzodioxole, 5-Hydroxy-1,3-benzodioxole, Methylene ether of oxyhydroquinone, Phenol, 3,4-(methylenedioxy)-, Sesamol, Sesamol lithium, Sesamol sodium, sesamol titanium (+4), sesamol, ion (1+), 1,3-Benzodioxol-5-ol, 1,3-Benzodioxol-5-ol, 9ci, Methylene ether OF oxyhydroquinone, Sesamol titanium (+4), Sesamol, ion (1+), 3,4-Methylenedioxyphenol, sesamol
Esol Class Very soluble
Functional Groups c1cOCO1, cO
Compound Name 3,4-Methylenedioxyphenol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 138.032
Formal Charge 0.0
Monoisotopic Mass 138.032
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 138.12
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -1.9152563999999999
Inchi InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2
Smiles C1OC2=C(O1)C=C(C=C2)O
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Benzodioxoles