2-Furoic acid

General Information

Chemical name	2-Furoic acid
CAS number	88-14-2
COE number	10098
Flavouring type	substances
FL No.	13.136
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	6919
IUPAC Name	furan-2-carboxylic acid
InChI	InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
InChI Key	SMNDYUVBFMFKNZ-UHFFFAOYSA-N
Canonical SMILES	C1=COC(=C1)C(=O)O
Molecular Formula	C5H4O3
Wikipedia	2-furoic acid

From Pubchem

Property Name	Property Value
Molecular Weight	112.084
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Complexity	99.8
CACTVS Substructure Key Fingerprint	A A A D c Y B g M A A A A A A A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A A A B g A A A G g A A C A A A C A S g k A I w D I A A B k C I A K j S i A I C C A A k I A A I i A F G C M g N J j K E N R 6 C W S C k w B E L u Y a I J g 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 A A = =
Topological Polar Surface Area	50.4
Monoisotopic Mass	112.016
Exact Mass	112.016
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
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

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9756
Human Intestinal Absorption	HIA+	0.9870
Caco-2 Permeability	Caco2+	0.5346
P-glycoprotein Substrate	Non-substrate	0.8081
P-glycoprotein Inhibitor	Non-inhibitor	0.9496
P-glycoprotein Inhibitor	Non-inhibitor	0.9180
Renal Organic Cation Transporter	Non-inhibitor	0.9086
Distribution
Subcellular localization	Mitochondria	0.6977
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8106
CYP450 2D6 Substrate	Non-substrate	0.9307
CYP450 3A4 Substrate	Non-substrate	0.8118
CYP450 1A2 Inhibitor	Non-inhibitor	0.6807
CYP450 2C9 Inhibitor	Non-inhibitor	0.9562
CYP450 2D6 Inhibitor	Non-inhibitor	0.9660
CYP450 2C19 Inhibitor	Non-inhibitor	0.9394
CYP450 3A4 Inhibitor	Non-inhibitor	0.9826
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9404
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9873
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9769
AMES Toxicity	Non AMES toxic	0.9439
Carcinogens	Non-carcinogens	0.7760
Fish Toxicity	Low FHMT	0.6057
Tetrahymena Pyriformis Toxicity	High TPT	0.7123
Honey Bee Toxicity	High HBT	0.7024
Biodegradation	Ready biodegradable	0.9382
Acute Oral Toxicity	II	0.5412
Carcinogenicity (Three-class)	Non-required	0.4336

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-0.5426	LogS
Caco-2 Permeability	1.0100	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1269	LD50, mol/kg
Fish Toxicity	2.5161	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.5693	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Furans
Subclass	Furoic acid and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Furoic acids
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Heteroaromatic compounds Oxacyclic compounds Carboxylic acids
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Furoic acid - Heteroaromatic compound - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.

From ClassyFire