DODECYL BENZENESULFONIC ACID

Mainterm	DODECYL BENZENESULFONIC ACID
CAS Reg.No.(or other ID)	27176-87-0
Regnum	175.300 176.180 176.210 178.1010

From www.fda.gov

2D Structure
CID	25457
IUPAC Name	2-dodecylbenzenesulfonic acid
InChI	InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)
InChI Key	WBIQQQGBSDOWNP-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O
Molecular Formula	C18H30O3S
Wikipedia	O-dodecylbenzenesulfonic acid

From Pubchem

Property Name	Property Value
Molecular Weight	326.495
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	12
Complexity	359.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 M A 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 w A A A A A A A A A A A B A A A A G A Q A C A A A D A C A W A A y A Y A A A I K A A i B C A H B C A E A g A A A I i B g A A I g I I C K A E R C A I A A g g A A I i A c A g M A O A A A A A A A E A A A A A A A A A A g A A A A A A A A A A A = =
Topological Polar Surface Area	62.8
Monoisotopic Mass	326.192
Exact Mass	326.192
XLogP3	None
XLogP3-AA	6.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
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+	0.9402
Human Intestinal Absorption	HIA+	0.9338
Caco-2 Permeability	Caco2-	0.5906
P-glycoprotein Substrate	Non-substrate	0.7033
P-glycoprotein Inhibitor	Non-inhibitor	0.8482
P-glycoprotein Inhibitor	Non-inhibitor	0.8693
Renal Organic Cation Transporter	Non-inhibitor	0.8709
Distribution
Subcellular localization	Plasma membrane	0.3988
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6781
CYP450 2D6 Substrate	Non-substrate	0.8117
CYP450 3A4 Substrate	Non-substrate	0.6386
CYP450 1A2 Inhibitor	Non-inhibitor	0.7903
CYP450 2C9 Inhibitor	Non-inhibitor	0.7804
CYP450 2D6 Inhibitor	Non-inhibitor	0.8946
CYP450 2C19 Inhibitor	Non-inhibitor	0.6560
CYP450 3A4 Inhibitor	Non-inhibitor	0.9692
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8212
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6349
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6759
AMES Toxicity	Non AMES toxic	0.8774
Carcinogens	Carcinogens	0.7031
Fish Toxicity	High FHMT	0.9855
Tetrahymena Pyriformis Toxicity	High TPT	0.9519
Honey Bee Toxicity	High HBT	0.6417
Biodegradation	Not ready biodegradable	0.5742
Acute Oral Toxicity	III	0.7717
Carcinogenicity (Three-class)	Non-required	0.6706

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.6581	LogS
Caco-2 Permeability	0.5722	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2794	LD50, mol/kg
Fish Toxicity	1.3882	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5717	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	Hydrocarbon derivatives Sulfonyls Organic oxides 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Organosulfonic acids
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonate - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - 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.