2,4-Dihydroxyphenylacetic acid
PubChem CID: 69199
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| Compound Synonyms | 2,4-Dihydroxyphenylacetic acid, 614-82-4, 2-(2,4-dihydroxyphenyl)acetic acid, Benzeneacetic acid, 2,4-dihydroxy-, (2,4-dihydroxyphenyl)acetic acid, Homo-beta-resorcylic acid, LHB7I6AA5X, 2,4-Dihydroxybenzeneacetic acid, EINECS 210-397-4, UNII-LHB7I6AA5X, DTXSID1060635, dioxyphenylacetic acid, 2,4-dihydroxyphenylacetate, 2,4-Dihydroxyphenylaceticacid, SCHEMBL156238, 2,4-DHPA, DTXCID3043027, AAA61482, HY-N1668, AKOS022184907, FS-8876, CS-0017330, NS00034699, EN300-1692688, 210-397-4 |
|---|---|
| Ghose Rule | True |
| 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 | OC=O)Ccccccc6O)))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylacetic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,4-dihydroxyphenyl)acetic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | FSQDURCMBCGCIK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 24-dihydroxyphenylacetic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, cO |
| Compound Name | 2,4-Dihydroxyphenylacetic acid |
| Exact Mass | 168.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 168.15 |
| 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/C8H8O4/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12) |
| Smiles | C1=CC(=C(C=C1O)O)CC(=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 Nigella Damascena (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11509979