OpenMRA DB
Summary
| Substance name | 3-but-3-enyl-2,4,4-trimethylcyclohex-2-en-1-one | |
|---|---|---|
| CAS Number | 73-22-3 | |
| Molecular weight (g/mol) | 204.229 | |
| SMILES | C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | Not Classified | |
Substance information
| Substance Name | 3-but-3-enyl-2,4,4-trimethylcyclohex-2-en-1-one | |
|---|---|---|
| CAS Number | 73-22-3 | |
| SMILES | C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | Not Classified | |
| GHS descriptions | Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (EXPERIMENTAL value) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | NON-active (EXPERIMENTAL value) | |
| Androgen Receptor-mediated effect | NON-active (EXPERIMENTAL value) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (EXPERIMENTAL value) | |
| Thyroperoxidase Inhibitory Activity | INA (EXPERIMENTAL value) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | NON-Toxic (EXPERIMENTAL value) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 6.37 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 35.71 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 6.26 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 3.39 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2805 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 8.4 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 1.61 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -2.209 (LOW reliability) | |
| Zebrafish embryo AC50 | 1633.66 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -1.06 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 13401.77 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -11.7406 (LOW reliability) | |
| Melting Point | 229.89 °C (LOW reliability) | |
| Hydrolysis | 0.173 (LOW reliability) | |
| Henry's Law | -9.7266 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.533 log units (LOW reliability) | |
| KOC model | 1.9052 log(L/Kg) (GOOD reliability) | |
Computed Properties
| BertzCT | 473.4988967851897 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.1818181818181818 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 79.11 | |
| MolLogP | 1.1223 | |
| MolWt | 204.229 | |
| ExactMolWt | 204.089877624 | |
| HeavyAtomCount | 15.0 | |
| HeavyAtomMolWt | 192.133 | |
| NumAromaticRings | 2.0 | |
KRICT