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COCONUT Compound

benzaldehyde

CNP0105179.0 · C7H6O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namebenzaldehyde
IUPAC Namebenzaldehyde
COCONUT IDCNP0105179.0
CAS100-52-7, 8013-76-1
InChIKeyHUMNYLRZRPPJDN-UHFFFAOYSA-N
InChIInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
SMILESO=CC1=CC=CC=C1

Properties

Molecular FormulaC7H6O
Molecular Weight106.12
Exact Mass106.04186
Log P (ALogP)1.50
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.50
NP-likeness0.11

Classification

NP PathwayShikimates and Phenylpropanoids
NP Superclass
NP Class
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzoyl derivatives

Reported in GR-MAPs Plants

Catharanthus roseus as “Catharanthus roseus” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT
Chlorophytum brovillianum as “Chlorophytum borivilianum” in COCONUT
Cinnamomum verum as “Cinnamomum verum; Cinnamomum zeylanicum” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (200)

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  35. 10.1016/0031-9422(95)00183-8
  36. 10.1016/0031-9422(95)00241-X
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  39. 10.1016/J.BIORTECH.2012.02.059
  40. 10.1016/J.BSE.2020.104004

Showing 40 of 200. See all references on COCONUT.

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.