OpenMRA DB
Summary
| Substance name | N'-[(Z)-octadec-9-enyl]propane-1,3-diamine | |
|---|---|---|
| CAS Number | 114420-56-3 | |
| Molecular weight (g/mol) | 311.696 | |
| SMILES | C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | H302; H319; H411 | |
Substance information
| Substance Name | N'-[(Z)-octadec-9-enyl]propane-1,3-diamine | |
|---|---|---|
| CAS Number | 114420-56-3 | |
| SMILES | C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | H302; H319; H411 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral]; H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 4656.2 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (GOOD reliability) | |
| Skin Irritation | Sensitizer (GOOD reliability) | |
| Eye Irritation | NOT IRRITANT (GOOD 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 | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 10.93 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 10.29 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 4.64 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 16.81 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.5001 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 2.48 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 2.34 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -0.943 (LOW reliability) | |
| Zebrafish embryo AC50 | 339.92 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 3.43 (LOW reliability) | |
|---|---|---|
| Water solubility | 166.98 mg/L (MODERATE reliability) | |
| Vapour Pressure | -3.5105 (LOW reliability) | |
| Melting Point | -12.71 °C (LOW reliability) | |
| Hydrolysis | 1.017 (MODERATE reliability) | |
| Henry's Law | -3.6779 log atm-m3/mole (MODERATE reliability) | |
| KOA model | 5.0077 log units (LOW reliability) | |
| KOC model | 1.9235 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 616.986612055598 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.1428571428571428 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 68.65 | |
| MolLogP | 3.518300000000002 | |
| MolWt | 311.696 | |
| ExactMolWt | 311.0360637320001 | |
| HeavyAtomCount | 21.0 | |
| HeavyAtomMolWt | 300.6079999999999 | |
| NumAromaticRings | 2.0 | |
KRICT