2-chloro-4-amino toluene-5

Mainterm	2-chloro-4-amino toluene-5 - sulfonic acid
CAS Reg.No.(or other ID)	88-51-7
Regnum

From www.fda.gov

2D Structure
CID	6935
IUPAC Name	2-amino-4-chloro-5-methylbenzenesulfonic acid
InChI	InChI=1S/C7H8ClNO3S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,9H2,1H3,(H,10,11,12)
InChI Key	VRLPHBSFRWMMPW-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=C(C=C1Cl)N)S(=O)(=O)O
Molecular Formula	C7H8ClNO3S
Wikipedia	2-amino-4-chloro-5-methylbenzenesulfonic acid

From Pubchem

Property Name	Property Value
Molecular Weight	221.655
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Complexity	274.0
CACTVS Substructure Key Fingerprint	A A A D c c B i M A B E A 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 H A Y Q C A A A D A q B W C A y w Y B A A I K A A i R C Q H D C A E A g B w A A i B w A Z o g I I C K B k 5 G A I A B g k A A I y A c Q g A A O C A I A g A I B A Q A Q B A E A B A I C A A A A A A A A A A = =
Topological Polar Surface Area	88.8
Monoisotopic Mass	220.991
Exact Mass	220.991
XLogP3	None
XLogP3-AA	1.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.6919
Human Intestinal Absorption	HIA+	0.6165
Caco-2 Permeability	Caco2-	0.5480
P-glycoprotein Substrate	Non-substrate	0.9017
P-glycoprotein Inhibitor	Non-inhibitor	0.9099
P-glycoprotein Inhibitor	Non-inhibitor	0.9821
Renal Organic Cation Transporter	Non-inhibitor	0.9329
Distribution
Subcellular localization	Lysosome	0.4067
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7198
CYP450 2D6 Substrate	Non-substrate	0.7851
CYP450 3A4 Substrate	Non-substrate	0.6840
CYP450 1A2 Inhibitor	Non-inhibitor	0.7807
CYP450 2C9 Inhibitor	Non-inhibitor	0.8913
CYP450 2D6 Inhibitor	Non-inhibitor	0.9225
CYP450 2C19 Inhibitor	Non-inhibitor	0.8478
CYP450 3A4 Inhibitor	Non-inhibitor	0.9458
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9268
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8748
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8772
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Carcinogens	0.7405
Fish Toxicity	High FHMT	0.8588
Tetrahymena Pyriformis Toxicity	High TPT	0.5422
Honey Bee Toxicity	Low HBT	0.6562
Biodegradation	Not ready biodegradable	0.9591
Acute Oral Toxicity	IV	0.6216
Carcinogenicity (Three-class)	Non-required	0.5703

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1318	LogS
Caco-2 Permeability	0.5648	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.2873	LD50, mol/kg
Fish Toxicity	1.6722	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4012	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonic acids and derivatives
Alternative Parents	Organopnictogen compounds Aminotoluenes Aniline and substituted anilines Sulfonyls Hydrocarbon derivatives Aryl chlorides Organic oxides 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Primary amines Organosulfonic acids Chlorobenzenes Organochlorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Aniline or substituted anilines - Aminotoluene - Chlorobenzene - Halobenzene - Toluene - Aryl halide - Aryl chloride - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.