EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	1,1,2,2-Tetrachloroethane
	Molecular Formula	C2H2Cl4
	IUPAC Name*	1,1,2,2-tetrachloroethane
	SMILES	C(C(Cl)Cl)(Cl)Cl
	InChI	InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H
	InChIKey	QPFMBZIOSGYJDE-UHFFFAOYSA-N
	Synonyms	1,1,2,2-TETRACHLOROETHANE; 79-34-5; s-Tetrachloroethane; Acetylene tetrachloride; Ethane, 1,1,2,2-tetrachloro-; sym-Tetrachloroethane; Bonoform; Cellon; Tetrachlorethane; Westron; 1,1,2,2-Tetrachlorethane; 1,1,2,2-Tetrachloraethan; 1,1-Dichloro-2,2-dichloroethane; Tetrachlorure d'acetylene; RCRA waste number U209; NCI-C03554; Dichloro-2,2-dichloroethane; Tetrachloroethane [ISO]; Tetrachloroethane, 1,1,2,2-; 1,1,2,2-Tetracloroetano; 1,1,2,2-Czterochloroetan; NSC 60912; 1,1,2,2-Tetrachloorethaan; 1,1,2,2,-tetrachloroethane; 1,1,2,2-Tetrachloro-Ethane; 1L6BI049XV; CHEBI:36026; NSC-60912; TCE (ambiguous); Caswell No. 826; Acetosol; Tetrachloroethane (VAN); CCRIS 578; HSDB 123; Tetrachlorure d'acetylene [French]; EINECS 201-197-8; 1,1,2,2-Czterochloroetan [Polish]; 1,1,2,2-Tetrachloorethaan [Dutch]; 1,1,2,2-Tetrachloraethan [German]; 1,1,2,2-Tetrachlorethane [French]; 1,1,2,2-Tetracloroetano [Italian]; RCRA waste no. U209; EPA Pesticide Chemical Code 078601; BRN 0969206; UNII-1L6BI049XV; AI3-04597; sym-tetrachlorethane; CHCl2CHCl2; WLN: GYGYGG; 1,2,2-Tetracloroetano; 1,2,2-Czterochloroetan; 1,2,2-Tetrachloraethan; 1,2,2-Tetrachlorethane; 1,2,2-Tetrachloorethaan; 1,2,2-Tetrachloroethane; DSSTox_CID_1318; SCHEMBL2564; DSSTox_RID_76078; (CHCl2)2; DSSTox_GSID_21318; Ethane,1,2,2-tetrachloro-; 4-01-00-00144 (Beilstein Handbook Reference); CHEMBL47258; TETRACHLOROETHANE [MI]; 1,1,2,2-tetra chloroethane; TETRACHLOROETHANE [HSDB]; DTXSID7021318; NSC60912; ZINC8585904; 1,1,2,2-tetrakis(chloranyl)ethane; Tox21_200074; MFCD00000848; AKOS009029114; ETHANE,1,1,2,2-TETRACHLORO; UN 1702; CAS-79-34-5; NCGC00091543-01; NCGC00091543-02; NCGC00257628-01; 1,1,2,2-TETRACHLOROETHANE [IARC]; FT-0605963; S0654; T0063; EN300-19275; C19534; 1,1,2,2-Tetrachloroethane, analytical standard; 1,1,2,2-Tetrachloroethane, reagent grade, 97%; A839654; Q161275; J-503708; 1,1,2,2-Tetrachloroethane, reagent grade, >=98.0%; 1,1,2,2-Tetrachloroethane 100 microg/mL in Methanol; F0001-2074; 1,1,2,2-Tetrachloroethane, JIS special grade, >=97.0%
	CAS	79-34-5
	PubChem CID	6591
	ChEMBL ID	CHEMBL47258

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organohalogen compounds Class: Organochlorides Subclass: No Rank at Level Subclass Direct Parent: Organochlorides	ClassyFire Version 1.0 PMID:27867422

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 Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

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:	167.8	ALogp:	2.4
HBD:	0	HBA:	0
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	0
Heavy Atoms:	6	QED Weighted:	0.526

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.969	MDCK Permeability:	0.00047588
Pgp-inhibitor:	0.012	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.994	Plasma Protein Binding (PPB):	55.66%
Volume Distribution (VD):	1.785	Fu:	27.83%

ADMET: Metabolism

CYP1A2-inhibitor:	0.521	CYP1A2-substrate:	0.948
CYP2C19-inhibitor:	0.042	CYP2C19-substrate:	0.952
CYP2C9-inhibitor:	0.002	CYP2C9-substrate:	0.256
CYP2D6-inhibitor:	0.034	CYP2D6-substrate:	0.573
CYP3A4-inhibitor:	0.01	CYP3A4-substrate:	0.441

ADMET: Excretion

Clearance (CL):

7.601

Half-life (T1/2):

0.822

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.057
Drug-inuced Liver Injury (DILI):	0.022	AMES Toxicity:	0.245
Rat Oral Acute Toxicity:	0.863	Maximum Recommended Daily Dose:	0.071
Skin Sensitization:	0.061	Carcinogencity:	0.32
Eye Corrosion:	0.91	Eye Irritation:	0.926
Respiratory Toxicity:	0.973

*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
ENC000133		0.154			D07SOO		0.185
ENC000514		0.125			D02OAV		0.167
ENC002509		0.123			D0Z5OE		0.167
ENC000100		0.121			D0TB1L		0.167
ENC003883		0.119			D0Z8AE		0.167
ENC001634		0.117			D0AO9S		0.121
ENC005212		0.113			D0DP6L		0.121
ENC004994		0.113			D0D8VE		0.120
ENC000122		0.100			D02QPR		0.118
ENC000793		0.100			D0M5YS		0.118

*Note: the compound similarity was calculated by RDKIT.