Basic information
- CAS
29193-35-9- Standard SMILES
CC(=O)N(Cc1ccccc1)c1c(I)cc(I)c(CC(=O)O)c1I- InChIKey
WPUJBEYLMDWODI-UHFFFAOYSA-N- Molecular formula
- C17H14I3NO3
- Average molar mass
- 661.01 g/mol
- Monoisotopic mass
- 660.8108
Names & identifiers
- Preferred name
- Acetic acid, (3-(N-benzylacetamido)-2,4,6-triiodophenyl)-
- IUPAC
- 2-[3-[acetyl(benzyl)amino]-2,4,6-triiodophenyl]acetic acid
- English name
- [3-(N-Benzylacetylamino)-2,4,6-triiodophenyl]acetic acid
- Molecular weight
- 0
Names & synonyms
BRN 3013576ACETIC ACID, (3-(N-BENZYLACETAMIDO)-2,4,6-TRIIODOPHENYL)-29193-35-9(3-(N-Benzylacetamido)-2,4,6-triiodophenyl)acetic acidDTXSID60183449[3-(N-Benzylacetamido)-2,4,6-triiodophenyl]acetic acidRefChem:316181DTXCID20105940[3-(N-Benzylacetylamino)-2,4,6-triiodophenyl]acetic acid
Database identifiers
- CAS
29193-35-9- PubChem CID
- 34500
- DTXSID
DTXSID60183449- Nikkaji
- J54.177J
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 456
Physicochemical properties
- Density
- 2.1185 · 2.1185 (estimate)
- Toxicity
- 50 orl-mus: · LD50 orl-mus: 1550 mg/kg JMCMAR 13,559,70
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 orl-mus: 1550 mg/kg JMCMAR 13,559,70
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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