OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 105883-45-2 | |
| Molecular weight (g/mol) | 299.355 | |
| SMILES | CC(=O)N[C@@H](CC1=C(C=C(C=C1)O)[SiH2]C(O)O)C(=O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 105883-45-2 | |
| SMILES | CC(=O)N[C@@H](CC1=C(C=C(C=C1)O)[SiH2]C(O)O)C(=O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 6652.86 mg/kg (LOW reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (LOW reliability) | |
| Androgen Receptor-mediated effect | NON-active (LOW reliability) | |
| Thyroid Receptor Alpha effect | Inactive (LOW reliability) | |
| Thyroid Receptor Beta effect | Inactive (LOW reliability) | |
| GlucocorticoidReceptor | Inactive (LOW reliability) | |
| Thyroperoxidase Inhibitory Activity | HSE (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Toxic (LOW reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 3.84 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 84.01 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 12592.61 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 6.91 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.251 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 8.71 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.5644 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -1.65 (LOW reliability) | |
| Zebrafish embryo AC50 | 3589.74 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -0.97 (LOW reliability) | |
|---|---|---|
| Water solubility | 9953.35 mg/L (LOW reliability) | |
| Vapour Pressure | -8.7238 (LOW reliability) | |
| Melting Point | 140.33 °C (LOW reliability) | |
| Hydrolysis | -0.984 (LOW reliability) | |
| Henry's Law | -10.7757 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.4703 log units (LOW reliability) | |
| KOC model | 1.7555 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 476.8117195504057 | |
|---|---|---|
| NumHAcceptors | 5.0 | |
| NumHDonors | 5.0 | |
| FractionCSP3 | 0.3333333333333333 | |
| NumHeteroatoms | 8.0 | |
| NumRotatableBonds | 6.0 | |
| TPSA | 127.09 | |
| MolLogP | -2.4137 | |
| MolWt | 299.355 | |
| ExactMolWt | 299.082513794 | |
| HeavyAtomCount | 20.0 | |
| HeavyAtomMolWt | 282.219 | |
| NumAromaticRings | 1.0 | |
KRICT