ID: ALA541

Max Phase: Approved

Molecular Formula: C7H6O2

Molecular Weight: 122.12

Molecule Type: Small molecule

Representations

Synonyms (11): Acidum benzoicum | Benzoic acid (e 210) | Benzoicum acidum | Dracylic acid | Menno-florades | Vevovitall | E-210 | FEMA NO. 2131 | INS NO.210 | INS-210 | NSC-149
Synonyms from Alternative Forms(11):

Trade Names(1): Whitfield's

Canonical SMILES:  O=C(O)c1ccccc1

Standard InChI:  InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

Standard InChI Key:  WPYMKLBDIGXBTP-UHFFFAOYSA-N

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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 122.12

Molecular Weight (Monoisotopic): 122.0368

AlogP: 1.38

#Rotatable Bonds: 1

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.08

CX Basic pKa:

CX LogP: 1.63

CX LogD: -1.48

Aromatic Rings: 1

Heavy Atoms: 9

QED Weighted: 0.61

Np Likeness Score: -0.15

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Source

Source(10):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• DrugMatrix
• TP-search Transporter Database
• Patent Bioactivity Data
• British National Formulary
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6