BENZOIN GUM

Relevant Data

CAS number:	9000-05-9
INS:	906
Functional Class:	Flavouring Agent FLAVOURING_AGENT

From apps.who.int

Evaluation year:	1977
ADI:	NO ADI ALLOCATED
Meeting:	21
Specs Code:	N,T
Report:	TRS 617-JECFA 21/27
Tox Monograph:	NOT PREPARED
Specification:	NMRS 57-JECFA 21/19; COMPENDIUM/187 (WITHDRAWN 2000)

From apps.who.int

2D Structure
CID	8400
IUPAC Name	2-hydroxy-1,2-diphenylethanone
InChI	InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
InChI Key	ISAOCJYIOMOJEB-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O
Molecular Formula	C14H12O2
Wikipedia	(+/-)-benzoin

From Pubchem

Property Name	Property Value
Molecular Weight	212.248
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	225.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M 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 Y A A A A A A A A A A B Q A A A G g A A C A A A D B S g m A I w A I A A A g C I A q B S A A I C A A A k A A A I i A F A C M g I N j K A F R C A c Q A k w A E I m Y e I y O 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	37.3
Monoisotopic Mass	212.084
Exact Mass	212.084
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9548
Human Intestinal Absorption	HIA+	0.9974
Caco-2 Permeability	Caco2+	0.9062
P-glycoprotein Substrate	Non-substrate	0.7764
P-glycoprotein Inhibitor	Non-inhibitor	0.8756
P-glycoprotein Inhibitor	Non-inhibitor	0.8830
Renal Organic Cation Transporter	Non-inhibitor	0.8459
Distribution
Subcellular localization	Mitochondria	0.7218
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7870
CYP450 2D6 Substrate	Non-substrate	0.9528
CYP450 3A4 Substrate	Non-substrate	0.7652
CYP450 1A2 Inhibitor	Inhibitor	0.6827
CYP450 2C9 Inhibitor	Non-inhibitor	0.8224
CYP450 2D6 Inhibitor	Non-inhibitor	0.9445
CYP450 2C19 Inhibitor	Non-inhibitor	0.6648
CYP450 3A4 Inhibitor	Non-inhibitor	0.9508
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7295
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9748
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9275
AMES Toxicity	Non AMES toxic	0.9577
Carcinogens	Non-carcinogens	0.6308
Fish Toxicity	High FHMT	0.7249
Tetrahymena Pyriformis Toxicity	High TPT	0.9935
Honey Bee Toxicity	High HBT	0.6666
Biodegradation	Ready biodegradable	0.6963
Acute Oral Toxicity	IV	0.6406
Carcinogenicity (Three-class)	Non-required	0.7080

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-2.7873	LogS
Caco-2 Permeability	1.8786	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3583	LD50, mol/kg
Fish Toxicity	1.8165	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8143	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Stilbenes
Subclass	Benzoins
Intermediate Tree Nodes	Not available
Direct Parent	Benzoins
Alternative Parents	Alkyl-phenylketones Alpha-hydroxy ketones Aryl alkyl ketones Hydrocarbon derivatives Aromatic alcohols Secondary alcohols Organic oxides Benzoyl derivatives Acyloins
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoin - Alkyl-phenylketone - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Acyloin - Monocyclic benzene moiety - Benzenoid - Alpha-hydroxy ketone - Secondary alcohol - Ketone - Organooxygen compound - Organic oxide - Organic oxygen compound - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoins. These are organic compounds containing a 1,2-hydroxy ketone attached to two phenyl groups.

From ClassyFire