OpenMRA DB
Summary
| Substance name | [(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate | |
|---|---|---|
| CAS Number | 24615-84-7 | |
| Molecular weight (g/mol) | 144.126 | |
| SMILES | C=CC(=O)OCCC(=O)O | |
| Chemical Function | Adhesion/cohesion promoter; Softener and conditioner | |
| GHS classification | H302; H312; H314; H315; H318; H319 | |
Substance information
| Substance Name | [(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate | |
|---|---|---|
| CAS Number | 24615-84-7 | |
| SMILES | C=CC(=O)OCCC(=O)O | |
| Chemical Function | Adhesion/cohesion promoter; Softener and conditioner | |
| GHS classification | H302; H312; H314; H315; H318; H319 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral]; H312: Harmful in contact with skin [Warning Acute toxicity, dermal]; H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H315: Causes skin irritation [Warning Skin corrosion/irritation]; H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]; H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 320.99 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 25.14 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 143.29 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 101.92 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 39.36 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 3.54 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 11.24 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 7.52 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.9 (LOW reliability) | |
| Zebrafish embryo AC50 | 2712 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 0.47 (GOOD reliability) | |
|---|---|---|
| Water solubility | 45551.14 mg/L (MODERATE reliability) | |
| Vapour Pressure | -6.7009 (LOW reliability) | |
| Melting Point | 73.03 °C (LOW reliability) | |
| Hydrolysis | 1.231 (LOW reliability) | |
| Henry's Law | -7.6588 log atm-m3/mole (LOW reliability) | |
| KOA model | 5.7345 log units (LOW reliability) | |
| KOC model | 1.6042 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 140.1173000519233 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.3333333333333333 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 4.0 | |
| TPSA | 63.60000000000001 | |
| MolLogP | 0.1903 | |
| MolWt | 144.126 | |
| ExactMolWt | 144.042258736 | |
| HeavyAtomCount | 10.0 | |
| HeavyAtomMolWt | 136.062 | |
| NumAromaticRings | 0.0 | |
KRICT