OpenMRA DB
Summary
| Substance name | (Z)-dodec-4-enenitrile | |
|---|---|---|
| CAS Number | 353-09-3 | |
| Molecular weight (g/mol) | 131.135 | |
| SMILES | C(CN=C(N)N)C(=O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | H315; H319; H335 | |
Substance information
| Substance Name | (Z)-dodec-4-enenitrile | |
|---|---|---|
| CAS Number | 353-09-3 | |
| SMILES | C(CN=C(N)N)C(=O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | H315; H319; H335 | |
| GHS descriptions | H315: Causes skin irritation [Warning Skin corrosion/irritation]; H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (MODERATE reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 4887.88 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE 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 | 35.8 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1091.87 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 43.38 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 53.29 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 9.88 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 14.79 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 9.23 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -3.125 (LOW reliability) | |
| Zebrafish embryo AC50 | 2400.53 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -1.34 (LOW reliability) | |
|---|---|---|
| Water solubility | 11428.8 mg/L (MODERATE reliability) | |
| Vapour Pressure | -8.1031 (LOW reliability) | |
| Melting Point | 216.48 °C (LOW reliability) | |
| Hydrolysis | 0.722 (LOW reliability) | |
| Henry's Law | -9.8776 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.2568 log units (LOW reliability) | |
| KOC model | 1.367 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 114.0 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.5 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 101.7 | |
| MolLogP | -1.265499999999999 | |
| MolWt | 131.135 | |
| ExactMolWt | 131.069476528 | |
| HeavyAtomCount | 9.0 | |
| HeavyAtomMolWt | 122.063 | |
| NumAromaticRings | 0.0 | |
KRICT