OpenMRA DB
Summary
| Substance name | molecular hydrogen | |
|---|---|---|
| CAS Number | 64265-41-4 | |
| Molecular weight (g/mol) | 430.5860000000003 | |
| SMILES | CCCCCCCCCCCC(=O)NCCN(CCC(=O)O)CCOCCC(=O)O | |
| Chemical Function | Cleaning agent; Foamant; Softener and conditioner; Solubility enhancer; Surfactant (surface active agent) | |
| GHS classification | - | |
Substance information
| Substance Name | molecular hydrogen | |
|---|---|---|
| CAS Number | 64265-41-4 | |
| SMILES | CCCCCCCCCCCC(=O)NCCN(CCC(=O)O)CCOCCC(=O)O | |
| Chemical Function | Cleaning agent; Foamant; Softener and conditioner; Solubility enhancer; Surfactant (surface active agent) | |
| 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) | 6152.35 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | IRRITANT (MODERATE 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 (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 3.42 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 3.39 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 4.15 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 2.51 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2355 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 3.25 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.9735 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -2.657 (LOW reliability) | |
| Zebrafish embryo AC50 | 339.22 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -0.66 (LOW reliability) | |
|---|---|---|
| Water solubility | 249.02 mg/L (LOW reliability) | |
| Vapour Pressure | -11.5903 (LOW reliability) | |
| Melting Point | 208.29 °C (MODERATE reliability) | |
| Hydrolysis | 0.257 (LOW reliability) | |
| Henry's Law | -8.7355 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.387 log units (LOW reliability) | |
| KOC model | 4.1579 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 427.319264378683 | |
|---|---|---|
| NumHAcceptors | 5.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.8636363636363636 | |
| NumHeteroatoms | 8.0 | |
| NumRotatableBonds | 22.0 | |
| TPSA | 116.17 | |
| MolLogP | 3.291500000000001 | |
| MolWt | 430.5860000000003 | |
| ExactMolWt | 430.3042870639999 | |
| HeavyAtomCount | 30.0 | |
| HeavyAtomMolWt | 388.2500000000002 | |
| NumAromaticRings | 0.0 | |
KRICT