3-Methoxybenzoic Acid
PubChem CID: 11461
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| Compound Synonyms | 3-METHOXYBENZOIC ACID, 586-38-9, m-Anisic acid, m-Methoxybenzoic acid, Benzoic acid, 3-methoxy-, 3-Anisic acid, MFCD00002499, NSC 27014, 3-Methoxy-benzoic acid, m-Anisic-acid, UNII-E2I36FH6QZ, NSC 9264, EINECS 209-574-9, E2I36FH6QZ, BRN 0508838, CHEBI:88458, m-Anisic acid, 8CI, AI3-24163, 3-methoxy benzoic acid, NSC-9264, NSC-27014, BENZOIC ACID,3-METHOXY, DTXSID2060410, FEMA NO. 3944, 4-10-00-00316 (Beilstein Handbook Reference), 3-METHOXYBENZOIC ACID [FHFI], WLN: QVR CO1, m-Methylsalicylic acid, mAnisic acid, 3Anisic acid, FEMA 3944, 3-methoxy-benzoate, mMethoxybenzoic acid, OVM, 3methoxybenzoic acid, 5-methoxybenzoic acid, 3-methoxylbenzoic acid, m-methoxy benzoic acid, 5-methoxy-benzoic acid, Benzoic acid, 3methoxy, 3-METHOXYBENZOICACID, m-Anisic acid, >=98%, SCHEMBL63427, CHEMBL22425, DTXCID7042437, NSC9264, CS-D1416, HY-Y0760, NSC27014, AB2884, s6025, STK498490, AKOS000119695, BS-3836, FM37687, AC-10896, SY002325, A1070, NS00015702, 3-Methoxybenzoic acid, ReagentPlus(R), 99%, EN300-18375, AE-562/40299919, 3-Methoxybenzoic acid, Vetec(TM) reagent grade, 98%, Q63395840, Z57127526, F2191-0079 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COcccccc6)C=O)O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring ingredient for foods. Food additive listed in the EAFUS Food Additive Database (Jan. 2001) |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 144.0 |
| 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, P51580, P59534 |
| Iupac Name | 3-methoxybenzoic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT2230 |
| Xlogp | 2.0 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHQZJYCNDZAGLW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -2.022 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.248 |
| Synonyms | 3-Anisic acid, 3-Methoxy-benzoate, 3-Methoxybenzoate, Benzoic acid, 3-methoxy-, BENZOIC ACID,3-METHOXY, FEMA 3944, M-anisic acid, m-Anisic acid, 8CI, M-methoxybenzoic acid, M-methylsalicylic acid, 3-Methoxy-benzoic acid, BENZOIC ACID,3-methoxy, m-Anisic acid, m-Anisic acid, 8ci, m-Methoxybenzoic acid, m-Methylsalicylic acid, 3-methoxybenzoic acid, m-anisic acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cOC |
| Compound Name | 3-Methoxybenzoic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 152.15 |
| 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 | -2.3275601636363636 |
| Inchi | InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) |
| Smiles | COC1=CC=CC(=C1)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 | M-methoxybenzoic acids and derivatives |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Galbaniflua (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lonicera Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Salvadora Persica (Plant) Rel Props:Reference:ISBN:9780387706375