OpenMRA DB
Summary
| Substance name | 13-non-8-enylheptacosane | |
|---|---|---|
| CAS Number | 135304-07-3 | |
| Molecular weight (g/mol) | 367.5550000000001 | |
| SMILES | CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)O)NC(=O)C)/C)/C)C | |
| Chemical Function | Reducing agent; Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | 13-non-8-enylheptacosane | |
|---|---|---|
| CAS Number | 135304-07-3 | |
| SMILES | CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)O)NC(=O)C)/C)/C)C | |
| Chemical Function | Reducing agent; Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | 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 | 1.78 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.1641 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.7282 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 0.4563 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0711 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.0942 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.1658 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -0.444 (LOW reliability) | |
| Zebrafish embryo AC50 | 1253.18 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 7.43 (LOW reliability) | |
|---|---|---|
| Water solubility | 15.19 mg/L (LOW reliability) | |
| Vapour Pressure | -12.2274 (LOW reliability) | |
| Melting Point | 131.86 °C (LOW reliability) | |
| Hydrolysis | 3.749 (LOW reliability) | |
| Henry's Law | -7.5471 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.4804 log units (LOW reliability) | |
| KOC model | 4.262 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 492.1313520576979 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.6 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 12.0 | |
| TPSA | 66.4 | |
| MolLogP | 4.728100000000004 | |
| MolWt | 367.5550000000001 | |
| ExactMolWt | 367.218114916 | |
| HeavyAtomCount | 25.0 | |
| HeavyAtomMolWt | 334.2910000000001 | |
| NumAromaticRings | 0.0 | |
KRICT