OpenMRA DB
Summary
| Substance name | diazanium;carbonate | |
|---|---|---|
| CAS Number | 30664-77-8 | |
| Molecular weight (g/mol) | 335.4440000000001 | |
| SMILES | CCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | diazanium;carbonate | |
|---|---|---|
| CAS Number | 30664-77-8 | |
| SMILES | CCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (MODERATE reliability) | |
| Carcinogenicity | NON-Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 884.09 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE 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 (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 | Low (Class I) | |
| Hepatotoxicity | Toxic (LOW reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.53 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.5851 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 4.75 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 0.3026 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0909 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.3827 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.1422 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.025 (LOW reliability) | |
| Zebrafish embryo AC50 | 639.36 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 4.33 (LOW reliability) | |
|---|---|---|
| Water solubility | 120.3 mg/L (LOW reliability) | |
| Vapour Pressure | -10.1324 (LOW reliability) | |
| Melting Point | 176.69 °C (MODERATE reliability) | |
| Hydrolysis | -0.649 (LOW reliability) | |
| Henry's Law | -9.0661 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.3095 log units (LOW reliability) | |
| KOC model | 3.6878 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 477.2647038490733 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.5789473684210527 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 12.0 | |
| TPSA | 86.63000000000001 | |
| MolLogP | 3.644800000000002 | |
| MolWt | 335.4440000000001 | |
| ExactMolWt | 335.2096584079999 | |
| HeavyAtomCount | 24.0 | |
| HeavyAtomMolWt | 306.212 | |
| NumAromaticRings | 1.0 | |
KRICT