FADB-China

FADB-China ID	C0144
Substance Name	Preservative
Substance Chinese Name	防腐剂
Molecular Name	Sorbic acid
Molecular Chinese Name	山梨酸
2D Structure
CAS Number	110-44-1
PubChem CID	643460
Formula	C6H8O2
IUPAC Name	(2E,4E)-hexa-2,4-dienoic acid
InChI Key	WSWCOQWTEOXDQX-MQQKCMAXSA-N
InChI	InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
Canonical SMILES	CC=CC=CC(=O)O
Isomeric SMILES	C/C=C/C=C/C(=O)O
CFM-ID 3.0	URL Link
Related links	Transportation, Processing, Circulation
Addition Purposes	Antiseptic
Molecular Synonyms	Sorbic acid 110-44-1 2,4-Hexadienoic acid (2E,4E)-hexa-2,4-dienoic acid 2E,4E-Hexadienoic acid Panosorb Sorbistat 2-Propenylacrylic acid Hexadienoic acid Trans,trans-Sorbic acid
Data Uploader	Shuyu Ouyang
Update Date	Aug 12, 2019 10:06

Property Name	Property Value
Molecular Weight	112.13
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	123
Monoisotopic Mass	112.052429497
Exact Mass	112.052429497
XLogP	1.3
Formal Charge	0
Heavy Atom Count	8
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9624
Human Intestinal Absorption	HIA+	0.9923
Caco-2 Permeability	Caco2+	0.6066
P-glycoprotein Substrate	Non-substrate	0.8364
P-glycoprotein Inhibitor	Non-inhibitor	0.9822
P-glycoprotein Inhibitor	Non-inhibitor	0.9849
Renal Organic Cation Transporter	Non-inhibitor	0.9473
Distribution
Subcellular localization	Mitochondria	0.4810
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7332
CYP450 2D6 Substrate	Non-substrate	0.9515
CYP450 3A4 Substrate	Non-substrate	0.7887
CYP450 1A2 Inhibitor	Non-inhibitor	0.9227
CYP450 2C9 Inhibitor	Non-inhibitor	0.9526
CYP450 2D6 Inhibitor	Non-inhibitor	0.9707
CYP450 2C19 Inhibitor	Non-inhibitor	0.9816
CYP450 3A4 Inhibitor	Non-inhibitor	0.9748
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9839
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9700
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9893
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Carcinogens	0.6536
Fish Toxicity	High FHMT	0.6484
Tetrahymena Pyriformis Toxicity	Low TPT	0.8311
Honey Bee Toxicity	High HBT	0.8227
Biodegradation	Ready biodegradable	0.8123
Acute Oral Toxicity	III	0.8675
Carcinogenicity (Three-class)	Non-required	0.7084

Model	Value	Unit
Aqueous solubility	-0.4591	LogS
Caco-2 Permeability	1.3480	LogPapp, cm/s
Rat Acute Toxicity	1.9038	LD50, mol/kg
Fish Toxicity	2.0615	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6654	pIGC50, ug/L

Related Foods

FADB-China ID	F0058
Food Image
Food Name	Pickles
Food Chinese Name	渍菜（泡菜等）
Food Type	Processed food
References	List of food additives that may be easily abused in food (first batch)

FADB-China ID	F0060
Food Image
Food Name	Fruit jelly
Food Chinese Name	水果冻
Food Type	Non-processed food
References	List of food additives that may be easily abused in food (first batch)

FADB-China ID	F0061
Food Image
Food Name	Peptone
Food Chinese Name	蛋白冻
Food Type	Processed food
References	List of food additives that may be easily abused in food (first batch)

FADB-China ID	F0062
Food Image
Food Name	Pastry
Food Chinese Name	面点
Food Type	Processed food
References	List of food additives that may be easily abused in food (first batch)

FADB-China ID	F0063
Food Image
Food Name	Mooncake
Food Chinese Name	月饼
Food Type	Processed food
References	List of food additives that may be easily abused in food (first batch)

Name	Source	PubChem Link
Calcium sorbate	FRCD	Link
Calcium Sorbate	FRCD	Link
CALCIUM SORBATE	FRCD	Link
Hexa-2,4-dien-1-ol	FRCD	Link
Hexa-2(trans),4(trans)-dienal	FRCD	Link
Methyl (E,E)-hexa-2,4-dienoic acid	FRCD	Link
2,4-Hexadien-1-Ol	FRCD	Link
2,4-Hexadienal	FRCD	Link
Methyl Sorbate	FRCD	Link
(2E,4E)-Hexa-2,4-dien-1-ol	FRCD	Link
TRANS, TRANS-2,4-HEXADIENAL	FRCD	Link

Title	DOI/PubMed/ISSN
List of food additives that may be easily abused in food (first batch)