3,4-Dihydroxyphenylacetic Acid
PubChem CID: 547
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| Compound Synonyms | 3,4-Dihydroxyphenylacetic acid, 102-32-9, Dopac, 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID, Homoprotocatechuic acid, Dopacetic acid, Benzeneacetic acid, 3,4-dihydroxy-, 3,4-Dihydroxybenzeneacetic acid, Dihydroxyphenylacetic acid, (3,4-DIHYDROXYPHENYL)ACETIC ACID, 3,4-dihydroxyphenylacetate, 3,4-Dihydroxy-phenylacetic acid, Acetic acid, (3,4-dihydroxyphenyl)-, Homoprotocatechuate, BA 2773, MFCD00004338, CCRIS 3765, 3,4 Dihydroxyphenylacetic Acid, EINECS 203-024-1, KEX5N0R4N5, NSC 73191, BRN 2211017, 3,4-dihydroxyphenyl acetic acid, CHEBI:41941, AI3-52339, Lopac-D-9128, NSC-73191, 3,4-DHPOP, MLS001056737, DTXSID9074430, HMDB01336, 3,4-DIHYDROXYPHENYLCAETIC ACID, SMR000326727, 4-Carboxymethylcatechol, DHY, 3,4-Dihydroxyphenylacetate, XV, 3,4-DIHYDROXYPHENYLACETICACID, UNII-KEX5N0R4N5, Dopacetate, 3pcn, Dihydroxyphenylacetate, 1ai4, Catechol-4-acetic Acid, dihydroxyphenylacetic acids, cid_547, 4-Carboxymethylpyrocatechol, bmse000329, Pyrocatechol-4-acetic Acid, 3,4-Dihydroxybenzeneacetate, CHEMBL1284, NCIOpen2_000518, Lopac0_000414, SCHEMBL36348, 3,4dihydroxyphenylacetic acid, 3,4Dihydroxybenzeneacetic acid, Benzeneacetic acid,4-dihydroxy-, DTXCID3032676, Acetic acid,4-dihydroxyphenyl)-, BDBM52946, CHEBI:61409, 3,4-dihydroxy-Benzeneacetic acid, 3,4-dihydroxyl phenylacetic acid, Benzeneacetic acid, 3,4dihydroxy, HMS2233I20, HMS3261C10, HMS3373A01, KUC106695N, KUC106697N, (3,4-dihydroxyphenyl)-Acetic acid, Acetic acid, (3,4dihydroxyphenyl), HY-W001080R, KCA69639, NSC73191, Tox21_500414, s5639, 3,4-Dihydroxyphenylacetic acid, 98%, AKOS015890264, AC-5292, CCG-204506, CS-W001080, DB01702, Dopac/(3,4-dihydroxyphenyl)-aceticaci, FD32994, HY-W001080, LP00414, RS-1018, SDCCGSBI-0050399.P002, Acetic acid, (3,4-dihydroxyphenyl)-,, 3,4-DIHYDROXY BENZENEACETIC ACID, acetic acid, 2-(3,4-dihydroxyphenyl)-, NCGC00015381-01, NCGC00015381-02, NCGC00015381-03, NCGC00015381-04, NCGC00015381-05, NCGC00015381-06, NCGC00093838-01, NCGC00093838-02, NCGC00093838-03, NCGC00261099-01, Benzeneacetic acid, 3,4dihydroxy (9CI), HAA, KSC-11-207-5, KSC-11-207-8, SY015718, 2-[3,4-bis(oxidanyl)phenyl]ethanoic acid, Benzeneacetic acid, 3,4-dihydroxy-(9CI), 3,4-Dihydroxybenzeneacetic acid (Standard), D1283, EU-0100414, NS00014707, C01161, D 9128, EN300-111909, SR-01000075841, 3,4-Dihydroxyphenylacetic acid, analytical standard, Q4634071, SR-01000075841-1, Z1255438427, 47115C80-8C82-419A-BC51-B10A2CB7FE8F, 203-024-1 |
|---|---|
| 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)Ccccccc6)O))O |
| Heavy Atom Count | 12.0 |
| Pathway Kegg Map Id | map00350 |
| Classyfire Class | Phenols |
| Description | 3,4-Dihydroxyphenylacetic acid (DOPAC) is a metabolite of the neurotransmitter dopamine. 3,4-Dihydroxyphenylacetic acid is found in many foods, some of which are alaska blueberry, cauliflower, ucuhuba, and fox grape. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21964, P30838, P47895, P22309, P48448, P43353, P0DMM9, Q969S8, P02545, P19838, Q99714, B2RXH2, P16473, Q9NUW8, n.a., P10636, P0A6C1, Q16665, Q962Y6, Q9XUB2, Q01453, Q9F4F7, P27695, P54132, O14924, P15428, P40225, P08482, P06746, P10253, G5EF15, O75164, P10696, P24822, Q99549, O89049, P09923, Q96KQ7, O15648, P05186, P39748, P83916, P49798, Q9UNA4, P08659, Q9R1U7, O94925, O75496, P59534 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)acetic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT483, NPT163, NPT149, NPT48, NPT210, NPT50, NPT51, NPT211, NPT796, NPT49, NPT58, NPT151, NPT96, NPT59, NPT60 |
| Xlogp | 0.5 |
| Superclass | Benzenoids |
| Subclass | Phenylacetic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFFZDZCDUFSOFZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | 0.037 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 0.491 |
| Synonyms | (3,4-Dihydroxyphenyl)-acetic acid, (3,4-Dihydroxyphenyl)acetate, (3,4-Dihydroxyphenyl)acetic acid, 2-(3,4-DIHYDROXYPHENYL)acetate, 2-(3,4-DIHYDROXYPHENYL)acetIC ACID, 3,4-DHPOP, 3,4-Dihydroxy-benzene acetic acid, 3,4-Dihydroxy-benzeneacetic acid, 3,4-Dihydroxy-phenylacetic acid, 3,4-Dihydroxybenzene acetate, 3,4-Dihydroxybenzene acetic acid, 3,4-Dihydroxybenzeneacetate, 3,4-Dihydroxyphenyl acetate, 3,4-Dihydroxyphenyl acetic acid, 3,4-Dihydroxyphenylacetate, DHY, Dihydroxyphenylacetate, Dihydroxyphenylacetic acid, DOPAC, Dopacetate, Dopacetic acid, HAA, Homogentisic acid, Homoprotocatechuate, Homoprotocatechuic acid, 3,4-Dihydroxyphenylacetic acid, 3,4 Dihydroxyphenylacetic acid, 3,4-Dihydroxyphenylacetic acid, monosodium salt, 3',4'-Dihydroxyphenylacetic acid, homoprotocatechuic acid |
| Substituent Name | Phenylacetate, 1,2-diphenol, Phenol, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, cO |
| Compound Name | 3,4-Dihydroxyphenylacetic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.7379175999999998 |
| Inchi | InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) |
| Smiles | C1=CC(=C(C=C1CC(=O)O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Catechols |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Reference:ISBN:9788172362300 - 8. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788172363093 - 12. Outgoing r'ship
FOUND_INto/from Tragopogon Orientalis (Plant) Rel Props:Reference:ISBN:9788185042138 - 13. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all