Benzaldehyde

ID: ALA15972

Chembl Id: CHEMBL15972

Cas Number: 100-52-7

PubChem CID: 240

Product Number: B110461

Max Phase: Unknown

Molecular Formula: C7H6O

Molecular Weight: 106.12

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Benzaldehyde | Benzaldehyde spirit | Benzoic acid aldehyde | Benzoic aldehyde | Nci-c56133 | FEMA NO. 2127 | NSC-7917 | benzaldehyde|100-52-7|Benzoic aldehyde|Phenylmethanal|Benzenecarboxaldehyde|Benzenecarbonal|Benzenemethylal|Benzaldehyde FFC|Benzene carbaldehyde|Benzene carboxaldehyde|benzanoaldehyde|Benzylaldehyde|Benzoyl hydride|NCI-C56133|Benzoic acid aldehyde|FEMA No. 2127|Caswell No. 076|Phenylformaldehyde|Benzaldehyde (natural)|NSC 7917|Benzadehyde|Benzyaldehyde|CCRIS 2376|HSDB 388|BenzShow More

Canonical SMILES:  O=Cc1ccccc1

Standard InChI:  InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

Standard InChI Key:  HUMNYLRZRPPJDN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA15972

    BENZALDEHYDE

Associated Targets(Human)

TYR Tclin Tyrosinase (717 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ESR1 Tclin Estrogen receptor alpha (17718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARD Tchem Peroxisome proliferator-activated receptor delta (6293 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CXCL8 Tchem Interleukin-8 (642 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MPO Tchem Myeloperoxidase (1002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW480 (6023 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCD-841CoN (99 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cyp2a5 Cytochrome P450 2A5 (126 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AOX1 Aldehyde oxidase (53 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPO2 Tyrosinase (3884 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bursaphelenchus xylophilus (372 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Thrips tabaci (33 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Thrips obscuratus (68 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Collagen (21 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Meloidogyne incognita (862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
norA Quinolone resistance protein norA (2171 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ehrlich (1318 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
botA Botulinum neurotoxin type A (1303 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Slc6a1 GABA transporter 1 (1980 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
B16-F10 (4610 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: YesAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 106.12Molecular Weight (Monoisotopic): 106.0419AlogP: 1.50#Rotatable Bonds: 1
Polar Surface Area: 17.07Molecular Species: HBA: 1HBD:
#RO5 Violations: HBA (Lipinski): 1HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 1.69CX LogD: 1.69
Aromatic Rings: 1Heavy Atoms: 8QED Weighted: 0.50Np Likeness Score: 0.11

References

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