OpenMRA DB
Summary
| Substance name | N,6-dimethylhept-5-en-2-amine | |
|---|---|---|
| CAS Number | 111-17-1 | |
| Molecular weight (g/mol) | 178.209 | |
| SMILES | C(CSCCC(=O)O)C(=O)O | |
| Chemical Function | Antioxidant; Catalyst; Softener and conditioner | |
| GHS classification | H318; H319 | |
Substance information
| Substance Name | N,6-dimethylhept-5-en-2-amine | |
|---|---|---|
| CAS Number | 111-17-1 | |
| SMILES | C(CSCCC(=O)O)C(=O)O | |
| Chemical Function | Antioxidant; Catalyst; Softener and conditioner | |
| GHS classification | H318; H319 | |
| GHS descriptions | 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 | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 3027.03 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | NON-Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Possible 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 | 24.24 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 200.26 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 3587.47 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 49.89 mg/L (EXPERIMENTAL value) | |
| Fish Chronic (NOEC) Toxicity | 1.66 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 9.82 mg/L (EXPERIMENTAL value) | |
| Algae Chronic (NOEC) Toxicity | 29.93 mg/L (EXPERIMENTAL value) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.233 (LOW reliability) | |
| Zebrafish embryo AC50 | 2937.29 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | -0.18 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 37237.52 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -10.2713 (MODERATE reliability) | |
| Melting Point | 131 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.055 (LOW reliability) | |
| Henry's Law | -8.5928 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.8392 log units (LOW reliability) | |
| KOC model | 1.2383 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 114.9737366025116 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.6666666666666666 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 6.0 | |
| TPSA | 74.6 | |
| MolLogP | 0.6689999999999999 | |
| MolWt | 178.209 | |
| ExactMolWt | 178.0299798 | |
| HeavyAtomCount | 11.0 | |
| HeavyAtomMolWt | 168.129 | |
| NumAromaticRings | 0.0 | |
KRICT