Salicylaldehyde
PubChem CID: 6998
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SALICYLALDEHYDE, 2-Hydroxybenzaldehyde, 90-02-8, o-Hydroxybenzaldehyde, o-Formylphenol, Salicylal, 2-Formylphenol, Salicylic aldehyde, Benzaldehyde, 2-hydroxy-, Salicyladehyde, Salicylaldehyd, Salizylaldehyd, Benzaldehyde, o-hydroxy-, 2-HYDROXY-BENZALDEHYDE, FEMA No. 3004, MFCD00003317, NSC 49178, CCRIS 7451, HSDB 721, salicylylaldehyde, EINECS 201-961-0, UNII-17K64GZH20, BRN 0471388, DTXSID1021792, CHEBI:16008, 2-hydroxy benzaldehyde, AI3-02174, 17K64GZH20, NSC-49178, CHEMBL108925, DTXCID001792, EC 201-961-0, 4-08-00-00176 (Beilstein Handbook Reference), NSC-83559, NSC-83560, NSC-83561, NSC-83562, NSC-97202, NSC-112278, Benzaldehyde, hydroxy-, salicyl aldehyde, CAS-90-02-8, 27761-48-4, 2-Hydroxy(formyl-~13~C)benzaldehyde, 2-(~2~H)Hydroxy(formyl-~2~H_5_)benzaldehyde, Salicylylal, hydroxylbenzaldehyde, hydroxy benzaldehyde, Dembrexine Hydrochloride Monohydrate Imp. D (EP), Dembrexine Imp. D (EP), 2-Hydroxybenzaldehyde, Salicylaldehyde, Dembrexine Hydrochloride Monohydrate Impurity D, Dembrexine Impurity D, hydroxyl benzaldehyde, 2-hyroxy-benzaldehyde, 2-oxidanylbenzaldehyde, o-hydroxy benzaldehyde, Salicylaldehyde, 8CI, 2- hydroxybenzaldehyde, 2'-Hydroxybenzaldehyde, Benzaldehyde, o-hydroxy, benzaldehyde, 2-hydroxy, WLN: VHR BQ, bmse000677, SALICYLALDEHYDE [MI], SCHEMBL15395, SALICYLALDEHYDE [FCC], SALICYLALDEHYDE [FHFI], SALICYLALDEHYDE [HSDB], Salicylaldehyde, >=98%, FG, FEMA 3004, Salicylaldehyde, p.a., 99.0%, BCP31374, CS-D1188, GNA45802, NSC49178, Salicylaldehyde, analytical standard, Tox21_201737, Tox21_302929, BDBM50139367, NSC187662, Salicylaldehyde, reagent grade, 98%, STL194289, AKOS000119187, 2-hydroxybenzaldehyde (salicylaldehyde), FS34067, NSC-187662, NCGC00249108-01, NCGC00256460-01, NCGC00259286-01, AS-13997, NS00013184, S0275, Salicylaldehyde, redist., >=99.0% (GC), EN300-18033, C06202, A843413, Q414492, Z57127523, F2190-0607, 2-Hydroxybenzaldehyde, o-Hydroxybenzaldehyde, o-Formylphenol, InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9, 201-961-0 |
|---|---|
| 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 |
| Deep Smiles | O=Ccccccc6O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Present in cinnamon (Cinnamomum versum). Flavouring ingredient. 2-Hydroxybenzaldehyde is found in many foods, some of which are garden tomato (variety), herbs and spices, common buckwheat, and tea. |
| 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;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P14679, O00519, O42713, P80456, n.a., O01945, O75460, P31648, Q9UPN9, O15164, Q2KJ64 |
| Iupac Name | 2-hydroxybenzaldehyde |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT741 |
| Xlogp | 1.8 |
| Superclass | Benzenoids |
| Subclass | Benzaldehydes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H6O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMQUZDBALVYZAC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -1.474 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 1.257 |
| Synonyms | 2-Formylphenol, FEMA 3004, O-formylphenol, O-hydroxybenzaldehyde, Salicylal, Salicylaldehyd, Salicylaldehyde, Salicylaldehyde, 8CI, Salicylic aldehyde, Salizylaldehyd, O-Formylphenol, O-Hydroxybenzaldehyde, Salicylaldehyde, 8ci, 2-Hydroxybenzaldehyde, Salicylaldehyde ester, 2-Hydroxy-1-benzaldehyde, 2-hydroxy-benzaldehyde, 2-hydroxybenzaldehyde, salicyladehyde, salicylaldehyde |
| Substituent Name | Hydroxybenzaldehyde, Benzoyl, Aryl-aldehyde, Phenol, Vinylogous acid, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC=O, cO |
| Compound Name | Salicylaldehyde |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.164795933333333 |
| Inchi | InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H |
| Smiles | C1=CC=C(C(=C1)C=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxybenzaldehydes |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698716 - 2. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12380738 - 3. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700468 - 4. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Chenopodium Album (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22525222 - 6. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697778 - 7. Outgoing r'ship
FOUND_INto/from Cinnamomum Tamala (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700407 - 8. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:ISBN:9788185042145 - 9. Outgoing r'ship
FOUND_INto/from Decalepis Hamiltonii (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200101/02)16:1<27::aid-ffj937>3.0.co;2-f - 10. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Fagopyrum Tataricum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22757696 - 12. Outgoing r'ship
FOUND_INto/from Gliricidia Sepium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1008231 - 13. Outgoing r'ship
FOUND_INto/from Hemidesmus Indicus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.985 - 14. Outgoing r'ship
FOUND_INto/from Inula Cuspidata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.891264 - 15. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 17. Outgoing r'ship
FOUND_INto/from Melilotus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643826 - 18. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.999 - 19. Outgoing r'ship
FOUND_INto/from Paeonia Emodi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1039664 - 20. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199805/06)13:3<209::aid-ffj731>3.0.co;2-u - 21. Outgoing r'ship
FOUND_INto/from Phyllanthus Amarus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201 - 22. Outgoing r'ship
FOUND_INto/from Populus Balsamifera (Plant) Rel Props:Reference:ISBN:9788172362461 - 23. Outgoing r'ship
FOUND_INto/from Populus Nigra (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16422497 - 24. Outgoing r'ship
FOUND_INto/from Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596 - 25. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16865912 - 26. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:ISBN:9788185042084 - 27. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643539