4-Ethoxybenzoic acid
PubChem CID: 12093
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| Compound Synonyms | 4-ETHOXYBENZOIC ACID, 619-86-3, p-Ethoxybenzoic acid, Benzoic acid, 4-ethoxy-, 4-EthoxybenzoicAcid, Benzoic acid, p-ethoxy-, 4-Ethoxy-benzoic acid, UNII-TZR23XEQ7W, TZR23XEQ7W, MFCD00002545, para-Ethoxybenzoic acid, NSC 8705, NSC-8705, EINECS 210-616-3, AI3-20152, DTXSID2060709, 4-ethoxybenzoate, 4-Ethoxy-benzoate, 4ethoxybenzoic acid, 1-carboxy-4-ethoxybenzene, 4-Ethoxybenzoic acid, 99%, SCHEMBL177390, CHEMBL324769, Benzoic acid, p-ethoxy-(8CI), DTXCID5043182, NSC8705, ALBB-035122, STK397793, AKOS000119552, CS-W010810, FE54831, PS-5022, SY022932, DB-001293, E0045, NS00034877, EN300-16736, AH-034/32461045, Q27290499, Z56759338, F3034-0323, 210-616-3, 81J |
|---|---|
| Ghose Rule | True |
| 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 | CCOcccccc6))C=O)O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-ethoxybenzoic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | SHSGDXCJYVZFTP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 4-ethoxy-benzoic acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cOC |
| Compound Name | 4-Ethoxybenzoic acid |
| Exact Mass | 166.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 166.17 |
| 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 |
| Inchi | InChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11) |
| Smiles | CCOC1=CC=C(C=C1)C(=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11783587