CHLORACETAMIDE

From www.fda.gov

2D Structure
CID	6580
IUPAC Name	2-chloroacetamide
InChI	InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)
InChI Key	VXIVSQZSERGHQP-UHFFFAOYSA-N
Canonical SMILES	C(C(=O)N)Cl
Molecular Formula	C2H4ClNO
Wikipedia	chloroacetamide

From Pubchem

Property Name	Property Value
Molecular Weight	93.51
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Complexity	44.9
CACTVS Substructure Key Fingerprint	A A A D c Y B C I 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 A A A A A A A A A A A A A A A A A A H g I Q A A A A A A O B g E A A A A B A A A A I A A E Q E A A A A A A A A A A A A A A A A A B A A A A A A A A A A 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 A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	43.1
Monoisotopic Mass	92.998
Exact Mass	92.998
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	5
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+	0.9971
Human Intestinal Absorption	HIA+	0.9964
Caco-2 Permeability	Caco2+	0.6867
P-glycoprotein Substrate	Non-substrate	0.8978
P-glycoprotein Inhibitor	Non-inhibitor	0.9611
P-glycoprotein Inhibitor	Non-inhibitor	0.9942
Renal Organic Cation Transporter	Non-inhibitor	0.8795
Distribution
Subcellular localization	Lysosome	0.5845
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8436
CYP450 2D6 Substrate	Non-substrate	0.7594
CYP450 3A4 Substrate	Non-substrate	0.6277
CYP450 1A2 Inhibitor	Inhibitor	0.7824
CYP450 2C9 Inhibitor	Non-inhibitor	0.8852
CYP450 2D6 Inhibitor	Non-inhibitor	0.9279
CYP450 2C19 Inhibitor	Non-inhibitor	0.8151
CYP450 3A4 Inhibitor	Non-inhibitor	0.8926
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9164
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9891
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9684
AMES Toxicity	Non AMES toxic	0.7819
Carcinogens	Carcinogens	0.5760
Fish Toxicity	Low FHMT	0.9728
Tetrahymena Pyriformis Toxicity	Low TPT	0.9481
Honey Bee Toxicity	Low HBT	0.6092
Biodegradation	Ready biodegradable	0.5000
Acute Oral Toxicity	II	0.7190
Carcinogenicity (Three-class)	Non-required	0.6549

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.0422	LogS
Caco-2 Permeability	1.1887	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.8622	LD50, mol/kg
Fish Toxicity	1.9070	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4454	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Carboxylic acid amides
Direct Parent	Chloroacetamides
Alternative Parents	Organopnictogen compounds Primary carboxylic acid amides Organonitrogen compounds Hydrocarbon derivatives Organic oxides Alkyl chlorides Carbonyl compounds Organochlorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Chloroacetamide - Primary carboxylic acid amide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as chloroacetamides. These are organic compounds with the general formula RNHC(=O)CH2Cl, where R= organyl group.