Beta-Resorcylic Acid
PubChem CID: 1491
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| Compound Synonyms | 2,4-dihydroxybenzoic acid, 89-86-1, beta-Resorcylic acid, 4-Carboxyresorcinol, 4-Hydroxysalicylic acid, p-Hydroxysalicylic acid, Benzoic acid, 2,4-dihydroxy-, beta-Resorcinolic acid, 2,4-Dhba, 2,4-Dihydroxy-benzoic acid, .beta.-Resorcylic acid, RESORCYLIC ACID, BETA, 2,4-Resorcylic acid, MFCD00002451, .beta.-Resorcinolic acid, Coupler 320, NSC 13564, LU39SC9JYL, EINECS 201-946-9, Dihydroxybenzoic acid, 2,4-, BRN 1946213, DTXSID0025074, AI3-24366, FEMA 3798, NSC-4740, RESORCINOL-4-CARBOXYLIC ACID, NSC-13564, MLS001055408, DTXCID205074, BRA, FEMA NO. 3798, 4-10-00-01420 (Beilstein Handbook Reference), .BETA.-RESORCYLIC ACID [MI], SMR001227190, 2,4-DIHYDROXYBENZOIC ACID [FHFI], 2,4-Dihydroxy benzoic acid, 2,4-Dihydroxybenzoicacid, UNII-LU39SC9JYL, 4Carboxyresorcinol, 2,4-Dihydroxybenzoic acid, 4-Carboxyresorcinol, 4-Hydroxysalicylic acid, 2,4-DHBA, p-Hydroxysalicylic acid, betaResorcinolic acid, ss--Resorcylic acid, 2,4Resorcylic acid, pHydroxysalicylic acid, 4Hydroxysalicylic acid, 2,4dihydroxybenzoic acid, b-Resorcylic acid, 8CI, Resorcylic acid, .beta., 2,4-dihyrdoxybenzoic acid, 2.4-dihydroxybenzoic acid, beta resoryclic acid form I, cid_1491, 2,4- dihydroxybenzoic acid, Benzoic acid, 2,4dihydroxy, Oprea1_259729, SCHEMBL28080, 2,4DHBA, 2,4-bis(oxidanyl)benzoic acid, CHEMBL328910, BDBM74208, CHEBI:42094, CHEBI:89942, 2,4-hidyroxybenzoic acid form I, NSC4740, 2,4-Dihydroxybenzoic acid, 97%, 2,4Dihydroxybenzenecarboxylic acid, HMS3039A13, HMS3604D11, NSC13564, Tox21_202471, BBL011673, s6293, STK299216, 2,4-Dihydroxybenzoic acid, >=97%, AKOS001434143, CS-W013291, DB02839, FD34721, HY-W012575, CAS-89-86-1, NCGC00090922-01, NCGC00090922-02, NCGC00260020-01, AC-10404, DS-18507, PD007595, SY014322, D0568, NS00014677, EN300-06121, D78167, AE-562/41921969, L001160, Q209206, F1995-0247, Z104502292, 2,4-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 97%, 201-946-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | Occcccc6)O))C=O)O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Found in avocado, beer, wine and coffee. Food flavour ingredient and flavour modifier |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 157.0 |
| 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, Q6IB77, P16473, P00352, P14780, P09917, P03956, P29477, P22894, P08254, P08253, P15917, O42713, Q96QE3, P83916, P10275, P37231, Q03181, O75496, Q16236, O94925, Q9ULX7, O43570, Q16790, P43166, P00918, P00915, O75874, O95398, P11511, P68400 |
| Iupac Name | 2,4-dihydroxybenzoic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT210, NPT94, NPT954, NPT949, NPT948, NPT955, NPT233, NPT947 |
| Xlogp | 1.6 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H6O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIAFKZKHHVMJGS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -1.715 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 1.422 |
| Synonyms | &beta, -Resorcinolic acid, &beta, -Resorcylic acid, 2,4-DHBA, 2,4-Dihydroxy-benzoic acid, 4-Carboxyresorcinol, 4-Dihydroxy-benzoate, 4-Dihydroxybenzoate, 4-Hydroxysalicylic acid, b-Resorcylate, b-Resorcylic acid, b-Resorcylic acid, 8CI, Benzoic acid, 2,4-dihydroxy-, beta-Resorcinolic acid, beta-Resorcylate, beta-Resorcylic acid, FEMA 3798, p-Hydroxysalicylic acid, Resorcinol-4-carboxylic acid, Resorcylic acid, &beta, , Resorcylic acid, beta, β-resorcylate, β-resorcylic acid, 2,4-Dihydroxybenzoate, 24-Dihydroxybenzoic acid, 24-Dihydroxy-benzoic acid, Beta-Resorcylic acid, 24-Dihydroxybenzoate, 24-Dihydroxy-benzoate, b-Resorcylic acid, 8ci, P-Hydroxysalicylic acid, beta-Resorcylic acid, monosodium salt, beta-Resorcylic acid, sodium salt, beta-Resorcylic acid, lead salt, 2,4-dihydroxy benzoic acid, 2,4-dihydroxybenzoic acid, 2,4-dihydroxybenzoic-acid, beta-resorcylic acid |
| Substituent Name | Dihydroxybenzoic acid, Salicylic acid, Salicylic acid or derivatives, Hydroxybenzoic acid, Benzoic acid, Resorcinol, Benzyl alcohol, Benzoyl, Phenol, Vinylogous acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cO |
| Compound Name | Beta-Resorcylic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.027 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 154.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.160086563636363 |
| Inchi | InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) |
| Smiles | C1=CC(=C(C=C1O)O)C(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxybenzoic acid derivatives |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
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