MethylIndoline Details
:
IUPAC Name
1-methyl-2,3-dihydroindole
:Chemical Class
:CAS Registry Number
88475-55-2
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 55830 |
| Molecular Weight (g/mol) | 133.19 |
| Molecular Formula | C9H11N |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| IUPAC Name | 1-methyl-2,3-dihydroindole |
| Canonical SMILES | CN2CCc1ccccc12 |
| PUBCHEM IUPAC INCHIKEY | FIRXFHJQGIIJDB-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.282 |
Absorption and Metabolism information
| XLOGP3 AA | 2.1 |
| CACTVS TPSA | 3.2 |
| BBB Level | 1 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.066 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 0.484548 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | None |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 88475-55-2 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 88475-55-2 | MethylIndoline |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Vetiver, Khus | CIMAP-Khus 15 | Vetiveria zizanoides CIMAP-KHUS 15 essential oil |
Compound Image
2D Structure
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