3,4,5-trihydroxybenzaldehyde

ID: ALA254710

Cas Number: 13677-79-7

PubChem CID: 83651

Product Number: T190718, Order Now?

Max Phase: Preclinical

Molecular Formula: C7H6O4

Molecular Weight: 154.12

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3,4,5-Trihydroxybenzaldehyde | 3,4,5-Trihydroxybenzaldehyde|13677-79-7|Gallic aldehyde|Gallaldehyde|benzaldehyde, 3,4,5-trihydroxy-|C2K4P9N82X|CHEMBL254710|MFCD00003371|NSC-153692|Pyrogallol-5-carboxaldehyde|EINECS 237-168-1|NSC153692|UNII-C2K4P9N82X|YSWG237|SCHEMBL132439|3,4,5-trihydroxy-benzaldehyde|AMY452|3,4,5-Trihydroxyl benzaldehyde|DTXSID10159917|3,4,5-tris(oxidanyl)benzaldehyde|BDBM50234647|AKOS006228490|CS-W004486|HY-W004486|NSC 153692|DS-16252|SY066817|3,4,5-Trihydroxybenzaldehyde, AldShow More⌵

Canonical SMILES:  O=Cc1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C7H6O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1-3,9-11H

Standard InChI Key:  RGZHEOWNTDJLAQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -4.4391  -13.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4405  -14.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280  -14.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093  -14.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125  -13.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300  -12.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534  -12.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340  -12.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006  -12.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294  -15.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440  -15.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  1  7  1  0
  3  4  2  0
  6  8  1  0
  5  9  1  0
  4  5  1  0
  3 10  1  0
  2  3  1  0
 10 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA254710

   3,4,5-Trihydroxybenzaldehyde

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 154.12

Molecular Weight (Monoisotopic): 154.0266

AlogP: 0.62

#Rotatable Bonds: 1

Polar Surface Area: 77.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.96

CX Basic pKa: ┄

CX LogP: 0.78

CX LogD: 0.21

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.41

Np Likeness Score: 1.21

References

1. Ni N, Choudhary G, Li M, Wang B..  (2008)  Pyrogallol and its analogs can antagonize bacterial quorum sensing in Vibrio harveyi.,  18  (5): [PMID:18262415] [10.1016/j.bmcl.2008.01.081]

2. Correia C, Leite C, Proença MF, Carvalho MA..  (2014)  Synthesis and radical scavenging activity of phenol-imidazole conjugates.,  24  (12): [PMID:24803365] [10.1016/j.bmcl.2014.04.026]

3. Calcatierra V, López Ó, Fernández-Bolaños JG, Plata GB, Padrón JM..  (2015)  Phenolic thio- and selenosemicarbazones as multi-target drugs.,  94  [PMID:25752525] [10.1016/j.ejmech.2015.02.037]

Source

Source(1):

• Scientific Literature