BENZYL BROMOACETATE

From www.fda.gov

2D Structure
CID	62576
IUPAC Name	benzyl 2-bromoacetate
InChI	InChI=1S/C9H9BrO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChI Key	JHVLLYQQQYIWKX-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)COC(=O)CBr
Molecular Formula	C9H9BrO2
Wikipedia	benzyl bromoacetate

From Pubchem

Property Name	Property Value
Molecular Weight	229.073
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	142.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M A A A E A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A G g B A A A A B T A C g m A I w C I A A B A C I A i D S C A A C A A A g A A A I i A A A C I g o J i K A M R i C M A A k w A E I q A e A w C A O 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	26.3
Monoisotopic Mass	227.979
Exact Mass	227.979
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+	0.9737
Human Intestinal Absorption	HIA+	0.9943
Caco-2 Permeability	Caco2+	0.7419
P-glycoprotein Substrate	Non-substrate	0.7941
P-glycoprotein Inhibitor	Non-inhibitor	0.9468
P-glycoprotein Inhibitor	Non-inhibitor	0.9610
Renal Organic Cation Transporter	Non-inhibitor	0.8006
Distribution
Subcellular localization	Mitochondria	0.7739
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8538
CYP450 2D6 Substrate	Non-substrate	0.9135
CYP450 3A4 Substrate	Non-substrate	0.7805
CYP450 1A2 Inhibitor	Inhibitor	0.6745
CYP450 2C9 Inhibitor	Non-inhibitor	0.8038
CYP450 2D6 Inhibitor	Non-inhibitor	0.9308
CYP450 2C19 Inhibitor	Non-inhibitor	0.6286
CYP450 3A4 Inhibitor	Non-inhibitor	0.9292
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6981
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9358
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9377
AMES Toxicity	AMES toxic	0.5280
Carcinogens	Non-carcinogens	0.5273
Fish Toxicity	High FHMT	0.8803
Tetrahymena Pyriformis Toxicity	High TPT	0.9989
Honey Bee Toxicity	High HBT	0.7179
Biodegradation	Not ready biodegradable	0.6177
Acute Oral Toxicity	III	0.6724
Carcinogenicity (Three-class)	Non-required	0.4028

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7559	LogS
Caco-2 Permeability	1.6483	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	3.1493	LD50, mol/kg
Fish Toxicity	0.0729	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.8321	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzyloxycarbonyls
Intermediate Tree Nodes	Not available
Direct Parent	Benzyloxycarbonyls
Alternative Parents	Carboxylic acid esters Organobromides Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Alpha-halocarboxylic acid derivatives Alkyl bromides Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzyloxycarbonyl - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl bromide - Organohalogen compound - Organobromide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.