OpenMRA DB
Summary
| Substance name | (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopentanedioic acid | |
|---|---|---|
| CAS Number | 97616-63-2 | |
| Molecular weight (g/mol) | 262.349 | |
| SMILES | C1CCCC(CC1)C(CC(=O)O)(C2=CC=CC=C2)O | |
| Chemical Function | Anti-static agent | |
| GHS classification | - | |
Substance information
| Substance Name | (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopentanedioic acid | |
|---|---|---|
| CAS Number | 97616-63-2 | |
| SMILES | C1CCCC(CC1)C(CC(=O)O)(C2=CC=CC=C2)O | |
| Chemical Function | Anti-static agent | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 1359.85 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | NON-active (LOW reliability) | |
| Androgen Receptor-mediated effect | NON-active (LOW reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (LOW reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 3.52 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 4.06 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 11.09 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 3.44 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0852 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 4.26 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.1659 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (GOOD reliability) | |
| Earthworm Toxicity | -1.149 (LOW reliability) | |
| Zebrafish embryo AC50 | 3092.36 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 3.96 (LOW reliability) | |
|---|---|---|
| Water solubility | 197.25 mg/L (LOW reliability) | |
| Vapour Pressure | -9.6787 (LOW reliability) | |
| Melting Point | 149.15 °C (MODERATE reliability) | |
| Hydrolysis | -1.035 (LOW reliability) | |
| Henry's Law | -9.6987 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.0125 log units (LOW reliability) | |
| KOC model | 2.8742 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 395.3063039215755 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.5625 | |
| NumHeteroatoms | 3.0 | |
| NumRotatableBonds | 4.0 | |
| TPSA | 57.53 | |
| MolLogP | 3.319300000000002 | |
| MolWt | 262.349 | |
| ExactMolWt | 262.156894564 | |
| HeavyAtomCount | 19.0 | |
| HeavyAtomMolWt | 240.1729999999999 | |
| NumAromaticRings | 1.0 | |
KRICT