Fumaric acid

Basic Info

FADB-China IDC0011
Substance NameFumaric acid
Substance Chinese Name富马酸
Molecular NameFumaric acid
Molecular Chinese Name富马酸
2D StructureNo image
CAS Number110-17-8
PubChem CID444972
FormulaC4H4O4
IUPAC Name(E)-but-2-enedioic acid
InChI KeyVZCYOOQTPOCHFL-OWOJBTEDSA-N
InChIInChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
Canonical SMILES

C(=CC(=O)O)C(=O)O

Isomeric SMILES

C(=C/C(=O)O)\C(=O)O

CFM-ID 3.0URL Link
Related linksProcessing, Circulation
Addition PurposesAntiseptic
Molecular Synonyms
        
            Fumaric acid
        
            110-17-8
        
            2-Butenedioic acid
        
            Trans-Butenedioic acid
        
            Boletic acid
        
            Lichenic acid
        
            Fumarate
        
            (2E)-but-2-enedioic acid
        
            Tumaric acid
        
            Allomaleic acid
Data UploaderMinQing Cai
Update DateAug 02, 2019 10:42

Properties

Property NameProperty Value
Molecular Weight116.07
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Complexity119
Monoisotopic Mass116.010958607
Exact Mass116.010958607
XLogP-0.3
Formal Charge0
Heavy Atom Count8
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9017
Human Intestinal AbsorptionHIA+0.8740
Caco-2 PermeabilityCaco2-0.6728
P-glycoprotein SubstrateNon-substrate0.8006
P-glycoprotein InhibitorNon-inhibitor0.9850
Non-inhibitor0.9808
Renal Organic Cation TransporterNon-inhibitor0.9583
Distribution
Subcellular localizationMitochondria0.7863
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8262
CYP450 2D6 SubstrateNon-substrate0.9397
CYP450 3A4 SubstrateNon-substrate0.8039
CYP450 1A2 InhibitorNon-inhibitor0.9659
CYP450 2C9 InhibitorNon-inhibitor0.9490
CYP450 2D6 InhibitorNon-inhibitor0.9606
CYP450 2C19 InhibitorNon-inhibitor0.9773
CYP450 3A4 InhibitorNon-inhibitor0.9554
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9899
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9836
Non-inhibitor0.9891
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.5130
Fish ToxicityHigh FHMT0.8398
Tetrahymena Pyriformis ToxicityLow TPT0.9808
Honey Bee ToxicityHigh HBT0.7308
BiodegradationReady biodegradable0.7561
Acute Oral ToxicityIII0.7762
Carcinogenicity (Three-class)Non-required0.7191

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.3321LogS
Caco-2 Permeability0.4098LogPapp, cm/s
Rat Acute Toxicity1.6871LD50, mol/kg
Fish Toxicity0.9694pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6339pIGC50, ug/L

Related Foods

FADB-China ID F0012
Food Image No Pictures
Food Name Pastry
Food Chinese Name 糕点
Food Type Processed food
References List of non-edible substances that may be illegally added in food (second batch)

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Ferrous fumarate		 

ToxinDB

Link


No Image

25085-79-4		 

FRCD

Link


No Image

Ferrous fumarate		 

ToxinDB, OpenFoodTox

Link


No Image

Fumarate		 

DrugBank, ToxinDB

Link


No Image

Fumarate		 

DrugBank, ToxinDB

Link


No Image

Disodium Fumarate		 

FRCD

Link


No Image

Sodium Hydrogen Maleate		 

FRCD

Link


No Image

Potassium Fumarate		 

FRCD

Link


No Image

2-Butenedioic Acid (E)-, Polymer With 1,2-Ethanediol		 

FRCD

Link


No Image

2-Butenedioic acid (2Z)-, polymer with 2-propenoic acid		 

HPV EPA Chemicals

Link


No Image

Hydrogen maleate		 

FRCD

Link


No Image

Citraconic acid		 

DrugBank

Link

References

TitleDOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (second batch)