OpenMRA DB
Summary
| Substance name | 1-(methyltrisulfanyl)prop-1-ene | |
|---|---|---|
| CAS Number | 59604-11-4 | |
| Molecular weight (g/mol) | 219.067 | |
| SMILES | C1=CC(=CC=C1CC(C(=O)O)Cl)Cl | |
| Chemical Function | None | |
| GHS classification | - | |
Substance information
| Substance Name | 1-(methyltrisulfanyl)prop-1-ene | |
|---|---|---|
| CAS Number | 59604-11-4 | |
| SMILES | C1=CC(=CC=C1CC(C(=O)O)Cl)Cl | |
| Chemical Function | None | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | Suspect Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (MODERATE reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 542.33 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 2.49 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 6.65 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 6.96 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.7303 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.3637 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.4009 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.5596 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.2 (LOW reliability) | |
| Zebrafish embryo AC50 | 2767.01 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 3.11 (LOW reliability) | |
|---|---|---|
| Water solubility | 300.06 mg/L (MODERATE reliability) | |
| Vapour Pressure | -8.9448 (LOW reliability) | |
| Melting Point | 117.18 °C (MODERATE reliability) | |
| Hydrolysis | 1.39 (LOW reliability) | |
| Henry's Law | -7.6892 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.7119 log units (LOW reliability) | |
| KOC model | 1.7621 log(L/Kg) (GOOD reliability) | |
Computed Properties
| BertzCT | 279.4115494596118 | |
|---|---|---|
| NumHAcceptors | 1.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.2222222222222222 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 37.3 | |
| MolLogP | 2.5745 | |
| MolWt | 219.067 | |
| ExactMolWt | 217.990134856 | |
| HeavyAtomCount | 13.0 | |
| HeavyAtomMolWt | 211.003 | |
| NumAromaticRings | 1.0 | |
KRICT