1,3,5-BENZENETRICARBONYL TRICHLORIDE

Mainterm	1,3,5-BENZENETRICARBONYL TRICHLORIDE
CAS Reg.No.(or other ID)	4422-95-1
Regnum	177.2550

From www.fda.gov

2D Structure
CID	78138
IUPAC Name	benzene-1,3,5-tricarbonyl chloride
InChI	InChI=1S/C9H3Cl3O3/c10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15/h1-3H
InChI Key	UWCPYKQBIPYOLX-UHFFFAOYSA-N
Canonical SMILES	C1=C(C=C(C=C1C(=O)Cl)C(=O)Cl)C(=O)Cl
Molecular Formula	C9H3Cl3O3
Wikipedia	trimesoyl chloride

From Pubchem

Property Name	Property Value
Molecular Weight	265.47
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Complexity	243.0
CACTVS Substructure Key Fingerprint	A A A D c Q B w M A A G 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 I A A A A A D A K A m A A w A I A A A A C I A m B a A A A C A A A k A A A A i A E A A s g I I D K B F R C A I Q A g g A A I i Y c I i k C O A A A C A A A A A A A A A A Q A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	51.2
Monoisotopic Mass	263.915
Exact Mass	263.915
XLogP3	None
XLogP3-AA	3.5
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+	0.9754
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8199
P-glycoprotein Substrate	Non-substrate	0.8364
P-glycoprotein Inhibitor	Non-inhibitor	0.9676
P-glycoprotein Inhibitor	Non-inhibitor	0.9868
Renal Organic Cation Transporter	Non-inhibitor	0.9017
Distribution
Subcellular localization	Mitochondria	0.8621
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8147
CYP450 2D6 Substrate	Non-substrate	0.9176
CYP450 3A4 Substrate	Non-substrate	0.7743
CYP450 1A2 Inhibitor	Non-inhibitor	0.5590
CYP450 2C9 Inhibitor	Non-inhibitor	0.8695
CYP450 2D6 Inhibitor	Non-inhibitor	0.9201
CYP450 2C19 Inhibitor	Non-inhibitor	0.6931
CYP450 3A4 Inhibitor	Non-inhibitor	0.9218
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9294
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9649
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9773
AMES Toxicity	AMES toxic	0.8816
Carcinogens	Non-carcinogens	0.5233
Fish Toxicity	High FHMT	0.8763
Tetrahymena Pyriformis Toxicity	High TPT	0.9987
Honey Bee Toxicity	High HBT	0.6631
Biodegradation	Not ready biodegradable	0.6651
Acute Oral Toxicity	III	0.8171
Carcinogenicity (Three-class)	Non-required	0.7713

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6559	LogS
Caco-2 Permeability	1.6022	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8086	LD50, mol/kg
Fish Toxicity	-0.3232	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8170	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 acids and derivatives
Alternative Parents	Acyl chlorides Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzoyl derivatives Organochlorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoic acid or derivatives - Benzoyl - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.