OpenMRA DB
Summary
| Substance name | 6-isothiocyanatohex-1-ene | |
|---|---|---|
| CAS Number | 40454-21-5 | |
| Molecular weight (g/mol) | 163.202 | |
| SMILES | C([C@@H](C(=O)O)N=C(N)N)S | |
| Chemical Function | Hair waving or straightening (EPA) | |
| GHS classification | - | |
Substance information
| Substance Name | 6-isothiocyanatohex-1-ene | |
|---|---|---|
| CAS Number | 40454-21-5 | |
| SMILES | C([C@@H](C(=O)O)N=C(N)N)S | |
| Chemical Function | Hair waving or straightening (EPA) | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 2133.28 mg/kg (GOOD 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 (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 | HSE (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 12.57 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 485.51 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.024 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 28.82 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 3.72 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 7.76 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 4.25 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.994 (LOW reliability) | |
| Zebrafish embryo AC50 | 3113.92 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -1.47 (LOW reliability) | |
|---|---|---|
| Water solubility | 3370.83 mg/L (LOW reliability) | |
| Vapour Pressure | -8.9553 (LOW reliability) | |
| Melting Point | 195.85 °C (LOW reliability) | |
| Hydrolysis | 1.416 (LOW reliability) | |
| Henry's Law | -8.7358 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.2579 log units (LOW reliability) | |
| KOC model | 1.8228 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 136.1173000519233 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 4.0 | |
| FractionCSP3 | 0.5 | |
| NumHeteroatoms | 6.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 101.7 | |
| MolLogP | -1.357199999999999 | |
| MolWt | 163.202 | |
| ExactMolWt | 163.041547528 | |
| HeavyAtomCount | 10.0 | |
| HeavyAtomMolWt | 154.13 | |
| NumAromaticRings | 0.0 | |
KRICT