OpenMRA DB
Summary
| Substance name | 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate | |
|---|---|---|
| CAS Number | 20283-92-5 | |
| Molecular weight (g/mol) | 360.318 | |
| SMILES | C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O | |
| Chemical Function | Antioxidant; Humectant | |
| GHS classification | H301; H400 | |
Substance information
| Substance Name | 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate | |
|---|---|---|
| CAS Number | 20283-92-5 | |
| SMILES | C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O | |
| Chemical Function | Antioxidant; Humectant | |
| GHS classification | H301; H400 | |
| GHS descriptions | H301: Toxic if swallowed [Danger Acute toxicity, oral]; H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 1614.26 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | NON-active (LOW reliability) | |
| Androgen Receptor-mediated effect | NON-active (LOW reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | HSE (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Toxic (MODERATE reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 3.08 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1.19 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 213571.62 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 8.97 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2545 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 1.47 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.7615 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.413 (LOW reliability) | |
| Zebrafish embryo AC50 | 176672.78 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 1.82 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 158.82 mg/L (LOW reliability) | |
| Vapour Pressure | -10.2665 (LOW reliability) | |
| Melting Point | 203.03 °C (LOW reliability) | |
| Hydrolysis | 2.392 (LOW reliability) | |
| Henry's Law | -10.0283 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.4828 log units (LOW reliability) | |
| KOC model | 3.2627 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 833.111969854141 | |
|---|---|---|
| NumHAcceptors | 7.0 | |
| NumHDonors | 5.0 | |
| FractionCSP3 | 0.1111111111111111 | |
| NumHeteroatoms | 8.0 | |
| NumRotatableBonds | 6.0 | |
| TPSA | 144.52 | |
| MolLogP | 1.761300000000001 | |
| MolWt | 360.318 | |
| ExactMolWt | 360.0845174719999 | |
| HeavyAtomCount | 26.0 | |
| HeavyAtomMolWt | 344.1900000000001 | |
| NumAromaticRings | 2.0 | |
KRICT