Diethylene glycol monobenzoate

Mainterm	Diethylene glycol monobenzoate
CAS Reg.No.(or other ID)	20587-61-5
Regnum

From www.fda.gov

2D Structure
CID	88603
IUPAC Name	2-(2-hydroxyethoxy)ethyl benzoate
InChI	InChI=1S/C11H14O4/c12-6-7-14-8-9-15-11(13)10-4-2-1-3-5-10/h1-5,12H,6-9H2
InChI Key	DNUPYEDSAQDUSO-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)C(=O)OCCOCCO
Molecular Formula	C11H14O4
Wikipedia	diethylene glycol monobenzoate

From Pubchem

Property Name	Property Value
Molecular Weight	210.229
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Complexity	175.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 w A A A A A A A A A A A B A A A A G g A A C A A A D A C g m A I w C I A A B g C I A i D S C A A C A A A k A A A I i A E A C M g J N j K A N R i C M Q A k w A E L q Y e I y C C 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	55.8
Monoisotopic Mass	210.089
Exact Mass	210.089
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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+	0.8730
Human Intestinal Absorption	HIA+	0.8989
Caco-2 Permeability	Caco2-	0.5080
P-glycoprotein Substrate	Non-substrate	0.5318
P-glycoprotein Inhibitor	Non-inhibitor	0.8810
P-glycoprotein Inhibitor	Non-inhibitor	0.8126
Renal Organic Cation Transporter	Non-inhibitor	0.7988
Distribution
Subcellular localization	Mitochondria	0.8417
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8169
CYP450 2D6 Substrate	Non-substrate	0.8978
CYP450 3A4 Substrate	Non-substrate	0.7442
CYP450 1A2 Inhibitor	Non-inhibitor	0.9272
CYP450 2C9 Inhibitor	Non-inhibitor	0.8928
CYP450 2D6 Inhibitor	Non-inhibitor	0.9529
CYP450 2C19 Inhibitor	Non-inhibitor	0.8732
CYP450 3A4 Inhibitor	Non-inhibitor	0.9385
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9522
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8911
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8154
AMES Toxicity	Non AMES toxic	0.8314
Carcinogens	Non-carcinogens	0.8831
Fish Toxicity	High FHMT	0.8463
Tetrahymena Pyriformis Toxicity	High TPT	0.9947
Honey Bee Toxicity	High HBT	0.5869
Biodegradation	Ready biodegradable	0.8900
Acute Oral Toxicity	III	0.7094
Carcinogenicity (Three-class)	Non-required	0.7073

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8615	LogS
Caco-2 Permeability	0.8226	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9189	LD50, mol/kg
Fish Toxicity	3.0568	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9188	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acid esters
Alternative Parents	Carboxylic acid esters Monocarboxylic acids and derivatives Primary alcohols Hydrocarbon derivatives Organic oxides Benzoyl derivatives Dialkyl ethers
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoate ester - Benzoyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.