1,2-BIS(MONOBROMOACETOXY) ETHANE

Mainterm	1,2-BIS(MONOBROMOACETOXY) ETHANE
CAS Reg.No.(or other ID)	3785-34-0
Regnum	176.300

From www.fda.gov

2D Structure
CID	19618
IUPAC Name	2-(2-bromoacetyl)oxyethyl 2-bromoacetate
InChI	InChI=1S/C6H8Br2O4/c7-3-5(9)11-1-2-12-6(10)4-8/h1-4H2
InChI Key	WGHAPLWNJPAJDE-UHFFFAOYSA-N
Canonical SMILES	C(COC(=O)CBr)OC(=O)CBr
Molecular Formula	C6H8Br2O4
Wikipedia	ethylene bromoacetate

From Pubchem

Property Name	Property Value
Molecular Weight	303.934
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Complexity	142.0
CACTVS Substructure Key Fingerprint	A A A D c c B g O A A A G A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g B A A A A B Q A C g g A I A C A A A B A A I A A C Q C A A A A A A A A A A A A A A A A A A h A A A A A A A C A A A A A A A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	52.6
Monoisotopic Mass	301.879
Exact Mass	303.877
XLogP3	None
XLogP3-AA	1.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9393
Human Intestinal Absorption	HIA+	0.8892
Caco-2 Permeability	Caco2-	0.5412
P-glycoprotein Substrate	Non-substrate	0.7999
P-glycoprotein Inhibitor	Non-inhibitor	0.8584
P-glycoprotein Inhibitor	Non-inhibitor	0.6964
Renal Organic Cation Transporter	Non-inhibitor	0.8566
Distribution
Subcellular localization	Mitochondria	0.8778
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8856
CYP450 2D6 Substrate	Non-substrate	0.8840
CYP450 3A4 Substrate	Non-substrate	0.7156
CYP450 1A2 Inhibitor	Non-inhibitor	0.8481
CYP450 2C9 Inhibitor	Non-inhibitor	0.7468
CYP450 2D6 Inhibitor	Non-inhibitor	0.9503
CYP450 2C19 Inhibitor	Non-inhibitor	0.7903
CYP450 3A4 Inhibitor	Non-inhibitor	0.9363
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9113
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9472
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9270
AMES Toxicity	AMES toxic	0.8972
Carcinogens	Non-carcinogens	0.6478
Fish Toxicity	High FHMT	0.8824
Tetrahymena Pyriformis Toxicity	High TPT	0.9981
Honey Bee Toxicity	High HBT	0.6783
Biodegradation	Not ready biodegradable	0.5478
Acute Oral Toxicity	III	0.5259
Carcinogenicity (Three-class)	Non-required	0.4534

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.2145	LogS
Caco-2 Permeability	0.4907	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.9674	LD50, mol/kg
Fish Toxicity	0.4783	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.3033	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Dicarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Dicarboxylic acids and derivatives
Alternative Parents	Carboxylic acid esters Organobromides Hydrocarbon derivatives Organic oxides Alpha-halocarboxylic acid derivatives Alkyl bromides Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dicarboxylic acid or derivatives - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.