NPs Basic Information
|
Name |
Hexachloroethane
|
| Molecular Formula | C2Cl6 | |
| IUPAC Name* |
1,1,1,2,2,2-hexachloroethane
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|
| SMILES |
C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl
|
|
| InChI |
InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8
|
|
| InChIKey |
VHHHONWQHHHLTI-UHFFFAOYSA-N
|
|
| Synonyms |
HEXACHLOROETHANE; 67-72-1; Perchloroethane; Ethane, hexachloro-; 1,1,1,2,2,2-Hexachloroethane; Avlothane; Carbon hexachloride; Hexachlorethane; Mottenhexe; Distokal; Distopan; Distopin; Falkitol; Phenohep; Egitol; Ethylene hexachloride; Hexachloroethylene; Ethane hexachloride; C2Cl6; Hexachlor-aethan; Fron 110; Rcra waste number U131; NCI-C04604; NSC 9224; Ethane, 1,1,1,2,2,2-hexachloro-; G30K3QQT4J; CHEBI:39227; NSC-9224; 1,1,1,2,2,2-Hexachloro-ethane; Hexachlorethan; Hexachloroethane-13C1; Caswell No. 479; Hexachlor-aethan [German]; CCRIS 330; HSDB 2033; EINECS 200-666-4; RCRA waste no. U131; UNII-G30K3QQT4J; EPA Pesticide Chemical Code 045201; BRN 1740341; hexachloroethan; hexachoroethane; Hexachloraethan; AI3-00633; hexachloro ethane; CCl3CCl3; Cl3CCCl3; WLN: GXGGXGGG; Hexachloroethane, 99%; DSSTox_CID_689; DSSTox_RID_75737; DSSTox_GSID_20689; SCHEMBL23458; HEXACHLOROETHANE [MI]; 4-01-00-00148 (Beilstein Handbook Reference); HEXACHLOROETHANE [HSDB]; HEXACHLOROETHANE [IARC]; CHEMBL160929; 1,1,2,2,2-Hexachloroethane; DTXSID7020689; HEXACHLOROETHANE [MART.]; NSC9224; ZINC8585890; Hexachloroethane, analytical standard; Tox21_200724; MFCD00000799; STL199166; AKOS009158985; NA 9037; CAS-67-72-1; NCGC00091377-01; NCGC00091377-02; NCGC00258278-01; 1,1,1,2,2,2-hexakis(chloranyl)ethane; Hexachloroethane 100 microg/mL in Methanol; Hexachloroethane, technical, >=95% (AT); FT-0626954; H0060; R-110; EN300-57105; C19248; A835861; Q415988; Hexachloroethane, VETRANAL(TM), analytical standard; J-521434; F8880-4299
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|
| CAS | 67-72-1 | |
| PubChem CID | 6214 | |
| ChEMBL ID | CHEMBL160929 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 236.7 | ALogp: | 4.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 8 | QED Weighted: | 0.547 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.336 | MDCK Permeability: | 0.00016238 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.247 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0 |
| 30% Bioavailability (F30%): | 0 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.989 | Plasma Protein Binding (PPB): | 78.27% |
| Volume Distribution (VD): | 1.474 | Fu: | 8.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.943 | CYP1A2-substrate: | 0.97 |
| CYP2C19-inhibitor: | 0.236 | CYP2C19-substrate: | 0.943 |
| CYP2C9-inhibitor: | 0.361 | CYP2C9-substrate: | 0.248 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.375 |
| CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.199 |
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ADMET: Excretion
| Clearance (CL): | 6.885 | Half-life (T1/2): | 0.363 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.024 |
| Drug-inuced Liver Injury (DILI): | 0.758 | AMES Toxicity: | 0.236 |
| Rat Oral Acute Toxicity: | 0.123 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.219 | Carcinogencity: | 0.218 |
| Eye Corrosion: | 0.929 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.885 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000514 |  |
0.250 | D02OAV |  |
0.280 | ||
| ENC000150 |  |
0.154 | D0B2DP |  |
0.200 | ||
| ENC001161 |  |
0.095 | D0Q5IN |  |
0.146 | ||
| ENC005705 |  |
0.064 | D0TB1L |  |
0.136 | ||
| ENC001757 |  |
0.063 | D0Z8AE |  |
0.136 | ||
| ENC000100 |  |
0.051 | D00HNB |  |
0.135 | ||
| ENC000117 |  |
0.049 | D0M5YS |  |
0.095 | ||
| ENC005704 |  |
0.043 | D02QPR |  |
0.095 | ||
| ENC001781 |  |
0.043 | D07SOO |  |
0.091 | ||
| ENC000838 |  |
0.042 | D0ZX2G |  |
0.091 | ||