3-Bromo-4,5-Dihydroxybenzaldehyde
PubChem CID: 85405
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| Compound Synonyms | 3-Bromo-4,5-dihydroxybenzaldehyde, 16414-34-9, 5-BROMO-3,4-DIHYDROXYBENZALDEHYDE, BENZALDEHYDE, 3-BROMO-4,5-DIHYDROXY-, KC2J6HXJ8S, EINECS 240-463-8, MFCD00016608, NSC-139675, CHEMBL401368, DTXSID30167711, NSC 139675, 5-BROMOPROTOCATECHUALDEHYDE, Benzaldehyde,3-bromo-4,5-dihydroxy-, BDB compound, NSC139675, UNII-KC2J6HXJ8S, SCHEMBL1005213, DTXCID5090202, 3-bromo-4,5-dihydroxy-benzaldehyde, BDBM50526044, STK400015, AKOS000269718, 5-bromoprotocatechualdehyde, AldrichCPR, FB70549, MB00252, SS-4168, SY110460, DB-010055, CS-0103468, NS00025365, D76360, EN300-106071, Q63408581, Z381416832, 5-Bromoprotocatechualdehyde, 3-Bromo-4,5-dihydroxybenzaldehyde, Benzaldehyde, 3-bromo-4,5-dihydroxy-, 5-Bromoprotocatechualdehyde, , 240-463-8 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 151.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | 3-bromo-4,5-dihydroxybenzaldehyde |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 1.4 |
| Molecular Formula | C7H5BrO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVSGSHGXUXLQNS-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -2.469 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.085 |
| Compound Name | 3-Bromo-4,5-Dihydroxybenzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 215.942 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 215.942 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 217.02 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3799479636363636 |
| Inchi | InChI=1S/C7H5BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H |
| Smiles | C1=C(C=C(C(=C1O)O)Br)C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Caespititium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rudbeckia Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all