Tetrachlorobenzene (mixed isomers)

• Identification
• Experimental evidence
• Physicochemical properties
• ADMET properties
• Chemical-gene interaction
• Descriptors
• Presence in chemical regulation or guideline
• Presence in human biospecimen

Predicted ADME Properties
Type	Property	Tool	Interpretation	Probability/Value
Absorption	Caco-2 permeability	admetSAR	Yes	-
		pkCSM	High	1.583 cm/s
	Human Intestinal Absorption	admetSAR	Yes	-
		pkCSM	High	89.26 %
		SwissADME	Low	-
	Human Oral Bioavailability	admetSAR	Yes	-
	Log Kp (Skin permeation)	pkCSM	Low	-1.005 cm/h
		SwissADME	-	-4.32 cm/s
Distribution	P-glycoprotein substrate	admetSAR	No	-
		pkCSM	No	-
		SwissADME	No	-
		vNN	No Prediction	-
	P-glycoprotein inhibitor	admetSAR	No	-
		vNN	No Prediction	-
	P-glycoprotein inhibitor I	pkCSM	No	-
	P-glycoprotein inhibitor II	pkCSM	No	-
	Blood Brain Barrier	admetSAR	Yes	-
		pkCSM	Moderate	0.24 logBB
		SwissADME	Yes	-
		vNN	No Prediction	-
	CNS permeability	pkCSM	Yes	-1.74 logPS
	Fraction unbound in human	pkCSM	-	0.267
	Plasma protein binding	admetSAR	Moderate	0.854
	Subcellular localization	admetSAR	Mitochondria	-
	Steady state volume of distribution (VDss)	pkCSM	Moderate	0.144 L/Kg
Metabolism	CYP1A2 inhibitor	admetSAR	Yes
		pkCSM	Yes	-
		SwissADME	Yes	-
		vNN	No Prediction	-
	CYP2C19 inhibitor	admetSAR	Yes	-
		pkCSM	No	-
		SwissADME	No	-
		vNN	No Prediction	-
	CYP2C9 inhibitor	admetSAR	No	-
		pkCSM	No	-
		SwissADME	Yes	-
		vNN	No Prediction	-
	CYP2C9 substrate	admetSAR	No	-
	CYP2D6 inhibitor	admetSAR	No	-
		pkCSM	No	-
		SwissADME	No	-
		vNN	No Prediction	-
	CYP2D6 substrate	admetSAR	No	-
		pkCSM	No	-
	CYP3A4 inhibitor	admetSAR	No	-
		pkCSM	No	-
		SwissADME	No	-
		vNN	No	-
	CYP3A4 substrate	admetSAR	No	-
		pkCSM	No	-
	CYP inhibitory promiscuity	admetSAR	No	-
	Human Liver Microsomal (HLM) stability assay	vNN	No Prediction	-
	OATP2B1 inhibitor	admetSAR	No	-
	OATP1B1 inhibitor	admetSAR	Yes	-
	OATP1B3 inhibitor	admetSAR	Yes	-
	MATE1 inhibitor	admetSAR	No	-
	BSEP inhibitor	admetSAR	No	-
	UGT catalysis	admetSAR	No	-
Excretion	Renal OCT2 inhibitor	admetSAR	No	-
	Renal OCT2 substrate	pkCSM	No	-
	Total clearance	pkCSM	-	0.457 ml/min/kg

Download

Predicted Toxicity properties
Property	Tool	Interpretation	Probability/Value
Acute oral toxicity	admetSAR	-	2.456 kg/mol
	ProTox	-	300 mg/kg
Acute oral toxicity class	admetSAR	III	-
	ProTox	3	-
Biodegradation	admetSAR	No	-
	Toxtree	Class 2 (persistent chemical)	-
Carcinogenicity (Three class)	admetSAR	Non-required	-
Carcinogens	admetSAR	No	-
	Toxtree	No	-
Cramer's rule	Toxtree	High (Class III)	-
Cytotoxicity	vNN	NoPrediction	-
Genotoxic carcinogenity	Toxtree	No	-
Hepatotoxicity	admetSAR	No	-
	pkCSM	No	-
	vNN	NoPrediction	-
Human Ether-a-go-go-Related Gene Inhibitor	admetSAR	No
	vNN	No	-
Human Ether-a-go-go-Related Gene Inhibitor I	pkCSM	No	-
Human Ether-a-go-go-Related Gene Inhibitor II	pkCSM	No	-
Mitochondrial Membrane Potential (MMP)	vNN	No	-
Maximum Recommended Tolerated Dose (MRTD)	pkCSM	High	0.784 mg/kg/day
	vNN	-	NoPrediction mg/day
Non-Genotoxic carcinogenicity	Toxtree	No	-
Oral rat acute toxicity	pkCSM	-	2.882 mol/kg (LD50)
	pkCSM	-	1.392 mg/kg_bw/day (LOAEL)
Micronucleus	admetSAR	No	-
Skin sensitisation	pkCSM	Yes	-

Download

Predicted Toxicity properties
Property	Tool	Interpretation	Probability/Value
Acute oral toxicity	admetSAR	-	2.456 kg/mol
	ProTox	-	300 mg/kg
Acute oral toxicity class	admetSAR	III	-
	ProTox	3	-
Biodegradation	admetSAR	No	-
	Toxtree	Class 2 (persistent chemical)	-
Carcinogenicity (Three class)	admetSAR	Non-required	-
Carcinogens	admetSAR	No	-
	Toxtree	No	-
Cramer's rule	Toxtree	High (Class III)	-
Cytotoxicity	vNN	No Prediction	-
Genotoxic carcinogenity	Toxtree	No	-
Hepatotoxicity	admetSAR	No	-
	pkCSM	No	-
	vNN	No Prediction	-
Human Ether-a-go-go-Related Gene Inhibitor	admetSAR	No
	vNN	No	-
Human Ether-a-go-go-Related Gene Inhibitor I	pkCSM	No	-
Human Ether-a-go-go-Related Gene Inhibitor II	pkCSM	No	-
Mitochondrial Membrane Potential (MMP)	vNN	No	-
Maximum Recommended Tolerated Dose (MRTD)	pkCSM	High	0.784 mg/kg/day
	vNN	-	No Prediction mg/day
Non-Genotoxic carcinogenicity	Toxtree	No	-
Oral rat acute toxicity	pkCSM	-	2.882 mol/kg (LD50)
	pkCSM	-	1.392 mg/kg_bw/day (LOAEL)
Micronucleus	admetSAR	No	-
Skin sensitisation	pkCSM	Yes	-

Download

DISCLAIMER

We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.