3-Hydroxybenzaldehyde
PubChem CID: 101
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| Compound Synonyms | 3-hydroxybenzaldehyde, 100-83-4, m-Hydroxybenzaldehyde, Benzaldehyde, 3-hydroxy-, m-Formylphenol, 3-Formylphenol, meta-Hydroxybenzaldehyde, Benzaldehyde, m-hydroxy-, 3-HYDROXY-BENZALDEHYDE, 3-Hydroxybenzaldehyd, MFCD00003368, NSC 3504, EINECS 202-892-9, BRN 0507099, 3-oxidanylbenzaldehyde, m-hydroxy benzaldehyde, UNII-8Z2819J40E, CHEBI:16207, AI3-12120, NSC-3504, 8Z2819J40E, DTXSID7059220, EC 202-892-9, 4-08-00-00240 (Beilstein Handbook Reference), 3-hydroxy benzaldehyde, mFormylphenol, 3Formylphenol, mHydroxybenzaldehyde, 3-hydroxylbenzaldehyde, metaHydroxybenzaldehyde, Benzaldehyde, mhydroxy, Benzaldehyde, 3hydroxy, 3-hydroxy benzoaldehyde, Hydroxybenzaldehyde, 3-, (3-hydroxyphenyl)methanone, SCHEMBL35726, (3-hydroxyphenyl) formaldehyde, CHEMBL243816, HYDROXYBENZALDEHYDE. 3-, 3-Hydroxybenzaldehyde, >=99%, DTXCID8032461, NSC3504, CS-M0589, STR01419, 3-Formylphenol, m-Hydroxybenzaldehyde, s3157, STK199259, AKOS000119743, AC-1263, FH24310, SB40492, HY-76006, SY001091, H0197, NS00006270, EN300-18280, C03067, P17108, Q2815988, Z57772446, F2190-0629, 3-Hydroxybenzaldehyde, purum, >=95.0% (HPLC), faintly yellow to light brown, 202-892-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | O=Ccccccc6)O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-hydroxybenzaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H6O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IAVREABSGIHHMO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -1.082 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.013 |
| Synonyms | 3-hydroxybenzaldehyde |
| Esol Class | Very soluble |
| Functional Groups | cC=O, cO |
| Compound Name | 3-Hydroxybenzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 122.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 122.037 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 122.12 |
| 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 |
| Esol | -1.8371959333333328 |
| Inchi | InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H |
| Smiles | C1=CC(=CC(=C1)O)C=O |
| Nring | 1.0 |
| 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 Hoya Carnosa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Marchantia Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1329670 - 4. Outgoing r'ship
FOUND_INto/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all