Muconaldehyde
Basic information
- CAS
3249-28-3- Standard SMILES
O=CC=CC=CC=O- InChIKey
NDCAAPXLWRAESY-UHFFFAOYSA-N- Molecular formula
- C6H6O2
- Average molar mass
- 110.11 g/mol
- Monoisotopic mass
- 110.03677943
Overview
potential toxic intermediate in benzene metabolism; structure given in first source
Names & identifiers
- Preferred name
- Muconaldehyde
- IUPAC
- hexa-2,4-dienedial
Names & synonyms
2,4-HEXADIENEDIALRefChem:339555221-833-83249-28-3Muconaldehyde53042-85-6hexadienedialE,Z-2,4-HEXADIENEDIALSCHEMBL717666DTXSID60878888NS00045701
Database identifiers
- CAS
3249-28-3、53042-85-6- PubChem CID
- 18613
- DTXSID
DTXSID60878888- EC Number
- 221-833-8
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 106
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationSubstances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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