BENZOYL CHLORIDE-3,4-DICARBOXYLIC ANHYDRIDE

Mainterm	BENZOYL CHLORIDE-3,4-DICARBOXYLIC ANHYDRIDE
CAS Reg.No.(or other ID)	1204-28-0
Regnum	177.2800

From www.fda.gov

2D Structure
CID	70998
IUPAC Name	1,3-dioxo-2-benzofuran-5-carbonyl chloride
InChI	InChI=1S/C9H3ClO4/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H
InChI Key	NJMOHBDCGXJLNJ-UHFFFAOYSA-N
Canonical SMILES	C1=CC2=C(C=C1C(=O)Cl)C(=O)OC2=O
Molecular Formula	C9H3ClO4
Wikipedia	trimellitic anhydride chloride

From Pubchem

Property Name	Property Value
Molecular Weight	210.569
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Complexity	312.0
CACTVS Substructure Key Fingerprint	A A A D c Q B w O A A E A A A A A A A A A A A A A A A A A S A A A A A w A A A A A A A A A E g B A A A A G g I A A A A A D A K A m A A w C I A A B A C I A m D a C A A C A A A k A A A I i A E A C s g I J j K B N R i C M Q A k w A E I q Y e L z v C O w A A C A A A Q A A C A A A Q A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	60.4
Monoisotopic Mass	209.972
Exact Mass	209.972
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9858
Human Intestinal Absorption	HIA+	0.9972
Caco-2 Permeability	Caco2+	0.5100
P-glycoprotein Substrate	Non-substrate	0.7784
P-glycoprotein Inhibitor	Non-inhibitor	0.9602
P-glycoprotein Inhibitor	Non-inhibitor	0.9681
Renal Organic Cation Transporter	Non-inhibitor	0.9093
Distribution
Subcellular localization	Lysosome	0.5844
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7746
CYP450 2D6 Substrate	Non-substrate	0.8855
CYP450 3A4 Substrate	Non-substrate	0.7461
CYP450 1A2 Inhibitor	Inhibitor	0.6891
CYP450 2C9 Inhibitor	Non-inhibitor	0.7047
CYP450 2D6 Inhibitor	Non-inhibitor	0.9163
CYP450 2C19 Inhibitor	Non-inhibitor	0.7208
CYP450 3A4 Inhibitor	Non-inhibitor	0.8668
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9421
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9767
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9821
AMES Toxicity	Non AMES toxic	0.6889
Carcinogens	Non-carcinogens	0.8887
Fish Toxicity	High FHMT	0.9825
Tetrahymena Pyriformis Toxicity	High TPT	0.9702
Honey Bee Toxicity	High HBT	0.7446
Biodegradation	Not ready biodegradable	0.7232
Acute Oral Toxicity	III	0.7442
Carcinogenicity (Three-class)	Non-required	0.5704

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4062	LogS
Caco-2 Permeability	0.8760	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8631	LD50, mol/kg
Fish Toxicity	-0.4747	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5354	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzofurans
Subclass	Benzofuranones
Intermediate Tree Nodes	Not available
Direct Parent	Phthalic anhydrides
Alternative Parents	Acyl chlorides Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzenoids Carboxylic acid anhydrides Isobenzofuranones Dicarboxylic acids and derivatives Oxacyclic compounds Organochlorides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phthalic_anhydride - Phthalic anhydride - Isobenzofuranone - Isocoumaran - Dicarboxylic acid or derivatives - Benzenoid - Carboxylic acid anhydride - Acyl chloride - Acyl halide - Carboxylic acid derivative - Oxacycle - Organohalogen compound - Organic oxide - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phthalic anhydrides. These are compounds containing a phthalic anhydride moiety (or a derivative thereof), which consists of a benzene fused to a furan-1,3-dione.