3,4-Dimethylbenzoic acid
PubChem CID: 12073
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| Compound Synonyms | 3,4-DIMETHYLBENZOIC ACID, 619-04-5, Benzoic acid, 3,4-dimethyl-, 3,4-DiMethyl-Benzoic Acid, 1-Carboxy-3,4-dimethylbenzene, o-Xylene-4-carboxylic Acid, MFCD00002524, BRN 0907267, EINECS 210-576-7, Z2TCZ088AV, UNII-Z2TCZ088AV, DTXSID5060693, CHEBI:64818, OPVAJFQBSDUNQA-UHFFFAOYSA-, 4-09-00-01803 (Beilstein Handbook Reference), 3,4-Dimethylbenzoicacid, 3,4-dimethyl benzoic acid, 3, 4 dimethyl benzoic acid, SCHEMBL310259, DTXCID2043165, 3,4-Dimethylbenzoic acid, 98%, STL169575, AKOS000120463, AC-8956, CS-W018150, DS-1853, FD54829, FS-2351, HY-W017434, NCGC00338539-01, PD158345, SY001153, D1439, NS00015549, EN300-20154, AB01331517-02, AE-562/40207816, Q27133457, F3098-0374, Z104477078, 210-576-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC=O)cccccc6)C))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Isolated from Eryngium foetidum (culantro) Trimethylobenzene is metabolized mainly to dimethylbenzoic (DMBA) acid. Trimethylobenzene (TMB) is a common ingredient of many organic solvents used in industry. DMBA and dimethylhippuric (DMHA) acids, excreted in urine can be used as biological indicators of exposure to TMB. (PMID: 8170375 ). 3,4-Dimethylbenzoic acid is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 154.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dimethylbenzoic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPVAJFQBSDUNQA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.475 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 3.042 |
| Synonyms | 1-carboxy-3,4-dimethylbenzene, 3,4-Dimethylbenzoate, Asym.-o-xylylic acid, Benzoic acid, 3,4-dimethyl-, unsym-o-Xylylic acid, 1-Carboxy-3,4-dimethylbenzene, 3,4-dimethylbenzoic-acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O |
| Compound Name | 3,4-Dimethylbenzoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 150.17 |
| 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 | -2.4002337636363635 |
| Inchi | InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11) |
| Smiles | CC1=C(C=C(C=C1)C(=O)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acids |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
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FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Actinidia Callosa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Actinidia Chinensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Actinidia Chrysantha (Plant) Rel Props:Reference: - 5. Outgoing r'ship
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FOUND_INto/from Actinidia Latifolia (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Actinidia Rubricaulis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 13. Outgoing r'ship
FOUND_INto/from Grewia Polygama (Plant) Rel Props:Reference: - 14. Outgoing r'ship
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FOUND_INto/from Panax Pseudo (Plant) Rel Props:Source_db:npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
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