Showing Compound Formylanthranilic acid (FDB023309)

Record Information

Version

1.0

Creation date

2011-09-21 00:27:51 UTC

Update date

2015-07-21 06:57:38 UTC

Primary ID

FDB023309

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Formylanthranilic acid

Description

Formylanthranilic acid, also known as N-formylanthranilate or 2-(formylamino)-benzoate, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Formylanthranilic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Formylanthranilic acid exists in all living species, ranging from bacteria to humans.

CAS Number

3342-77-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-(Formylamino)-benzoate	Generator
2-(Formylamino)-benzoic acid	ChEBI
2-(Formylamino)benzoate	Generator
2-(formylamino)benzoate	hmdb
2-(Formylamino)benzoic acid	ChEBI
2-(formylamino)benzoic acid	hmdb
2-Formamidobenzoate	HMDB
2-formamidobenzoate	hmdb
2-Formamidobenzoic acid	HMDB
2-formamidobenzoic acid	hmdb

Showing 1 to 10 of 13 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.33 g/L	ALOGPS
logP	0.28	ALOGPS
logP	1.47	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	43.69 m³·mol⁻¹	ChemAxon
Polarizability	15.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H7NO3

IUPAC name

2-formamidobenzoic acid

InChI Identifier

InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)

InChI Key

LLLPDUXGHXIXIW-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)C1=CC=CC=C1NC=O

Average Molecular Weight

165.1461

Monoisotopic Molecular Weight

165.042593095

Classification

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
Benzoyl
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amidobenzoic acid (CHEBI:36575 )

Ontology

Disposition

Biological location:

Subcellular:

Cytoplasm

Source:

Endogenous

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Formylanthranilic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01bj-3900000000-9359f0773784c94dc776	Spectrum
Predicted GC-MS	Formylanthranilic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-7960000000-dd39f16e2a1279ad2b63	Spectrum
Predicted GC-MS	Formylanthranilic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Formylanthranilic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0900000000-f402423360f439c1a1fc	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-1900000000-a6897d7febc033f7e74b	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udu-9500000000-1ebc617a67faf6913fe6	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03mi-4900000000-47ee6a3d468446d91b57	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-8900000000-5bd0ef099bf7ad040444	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9200000000-9a2518d529a9a3e06c4d	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-e0f009f502e6b92e8df9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-0900000000-b0db1c60ca5f43e28739	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-5900000000-cf160a89115b4a28e6e8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-3900000000-6bdc8d3e8e4d7dce8972	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9300000000-55e89d8092accc947316	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-2acafd816eca326aee0b	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

18410

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB04089

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

46205

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Formylanthranilic acid (FDB023309)

Structure for FDB023309 (Formylanthranilic acid)