MONOCHLOROACETIC ACID--PROHIBITED

General Information

Mainterm	MONOCHLOROACETIC ACID--PROHIBITED
Doc Type	BAN
CAS Reg.No.(or other ID)	79-11-8
Regnum	175.105 189.155

From www.fda.gov

2D Structure
CID	300
IUPAC Name	2-chloroacetic acid
InChI	InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
InChI Key	FOCAUTSVDIKZOP-UHFFFAOYSA-N
Canonical SMILES	C(C(=O)O)Cl
Molecular Formula	C2H3ClO2
Wikipedia	chloroacetic acid

From Pubchem

Property Name	Property Value
Molecular Weight	94.494
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	42.9
CACTVS Substructure Key Fingerprint	A A A D c Q B A M 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 G g I A C A A A A A O A g E A A C A A A A g A I A A C Q C A A A A A A A A A A A A A A A A Q B 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 A A A A A A A A A A A A A A = =
Topological Polar Surface Area	37.3
Monoisotopic Mass	93.982
Exact Mass	93.982
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

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9644
Human Intestinal Absorption	HIA+	0.9910
Caco-2 Permeability	Caco2+	0.6133
P-glycoprotein Substrate	Non-substrate	0.8854
P-glycoprotein Inhibitor	Non-inhibitor	0.9861
P-glycoprotein Inhibitor	Non-inhibitor	0.9928
Renal Organic Cation Transporter	Non-inhibitor	0.9356
Distribution
Subcellular localization	Mitochondria	0.7922
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7899
CYP450 2D6 Substrate	Non-substrate	0.9181
CYP450 3A4 Substrate	Non-substrate	0.7503
CYP450 1A2 Inhibitor	Non-inhibitor	0.8162
CYP450 2C9 Inhibitor	Non-inhibitor	0.9601
CYP450 2D6 Inhibitor	Non-inhibitor	0.9425
CYP450 2C19 Inhibitor	Non-inhibitor	0.9450
CYP450 3A4 Inhibitor	Non-inhibitor	0.9443
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9892
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9676
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9793
AMES Toxicity	Non AMES toxic	0.6254
Carcinogens	Carcinogens	0.7125
Fish Toxicity	Low FHMT	0.6451
Tetrahymena Pyriformis Toxicity	High TPT	0.7870
Honey Bee Toxicity	High HBT	0.7622
Biodegradation	Ready biodegradable	0.7604
Acute Oral Toxicity	II	0.7698
Carcinogenicity (Three-class)	Non-required	0.6982

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	0.8671	LogS
Caco-2 Permeability	1.2464	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	3.2036	LD50, mol/kg
Fish Toxicity	1.5381	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0347	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Alpha-halocarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Alpha-halocarboxylic acids
Alternative Parents	Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Alkyl chlorides Carboxylic acids Organochlorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Alpha-halocarboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen 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 alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.

From ClassyFire