3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone
PubChem CID: 638759
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| Compound Synonyms | 3,4'-Dihydroxypropiophenone, 53170-93-7, 3-hydroxy-1-(4-hydroxyphenyl)propan-1-one, 3-hydroxy-1-(4-hydroxyphenyl)-1-Propanone, 1-propanone, 3-hydroxy-1-(4-hydroxyphenyl)-, MLS000876963, MFCD24688528, SMR000440608, 1-(4-hydroxyphenyl)-3-oxidanyl-propan-1-one, LA5SG75SZB, 2-(p-Hydroxybenzoyl)ethanol, 4-(3-Hydroxypropionyl)phenol, cid_638759, MEGxp0_000182, SCHEMBL2991010, CHEMBL1417159, ACon1_000128, BDBM50570, DTXSID80348598, CHEBI:173753, HMS2270F23, AKOS025243425, HY-W268155, SB83926, 2-(Hydroxyethyl) 4-hydroxyphenyl ketone, NCGC00180853-01, AS-32302, DA-05157, SY027114, CS-0313492, 3,4 inverted exclamation mark -Dihydroxypropiophenone, 3,4'-Dihydroxypropiophenone, >=95% (LC/MS-ELSD), BRD-K75509313-001-01-5, 3 pound not4 inverted exclamation mark -Dihydroxypropiophenone, InChI=1/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Description | Constituent of Carissa edulis (agam). 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P46063, B2RXH2, P27695, Q9NUW8, P00352, Q962Y6, Q9Y468, Q07820, P10253, P54132, P06746, O75164, P10696, O15648, P24822, P09923, Q9NR56, P03070, Q96KQ7, Q9UIF8, P05186, O95149, P83916, O89049, P39748, Q9UNA4, Q9Y253, Q9UBT6, Q13671, P07378, O94925, Q14191, Q13526, Q4GZG4, P55210, P42574, P55212, O95398 |
| Iupac Name | 3-hydroxy-1-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT47, NPT48, NPT49, NPT50, NPT94, NPT864, NPT57, NPT60, NPT58, NPT59, NPT798, NPT801, NPT1226, NPT979, NPT867 |
| Xlogp | 0.8 |
| Molecular Formula | C9H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTEPZFZSPZASKJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.01 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.723 |
| Synonyms | 2-(Hydroxyethyl) 4-hydroxyphenyl ketone, 2-(p-Hydroxybenzoyl)ethanol, 3,4'-Dihydroxypropiophenone, 4-(3-Hydroxypropionyl)phenol |
| Compound Name | 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 166.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5525912000000002 |
| Inchi | InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2 |
| Smiles | C1=CC(=CC=C1C(=O)CCO)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all