ContaminantDB: Auxin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 22:19:07 UTC

Update Date

2016-11-09 01:18:03 UTC

Accession Number

CHEM025317

Identification

Common Name

Auxin

Class

Small Molecule

Description

An indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-acetic acid.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(indol-3-yl)Acetate	ChEBI
2-(indol-3-yl)Ethanoate	ChEBI
(indol-3-yl)Acetic acid	Generator
2-(indol-3-yl)Ethanoic acid	Generator
Indole-3-acetic acid	Generator
Acids, indoleacetic	MeSH
Acids, indolylacetic	MeSH
Auxin	MeSH
Auxins	MeSH
Indoleacetic acids	MeSH
Indolylacetic acids	MeSH

Chemical Formula

C₁₀H₈NO₂

Average Molecular Mass

174.180 g/mol

Monoisotopic Mass

174.056 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-(1H-indol-3-yl)acetate

Traditional Name

β-indoleacetate

SMILES

[O-]C(=O)CC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1

InChI Key

SEOVTRFCIGRIMH-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indole-3-acetic acid derivatives

Alternative Parents

Substituents

Indole-3-acetic acid derivative
3-alkylindole
Indole
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

indol-3-yl carboxylic acid anion (CHEBI:30854 )
a plant hormone (INDOLE_ACETATE_AUXIN )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.53 g/L	ALOGPS
logP	1.8	ALOGPS
logP	1.71	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	59.29 m³·mol⁻¹	ChemAxon
Polarizability	17.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-7877116a2d52e59d16ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016r-0900000000-3b0fa72adbbd8c91d3cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v03-2900000000-816e478e095b751808e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-e7d4d9035a3f1b2fe46e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-26cf5168c74706367107	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-2900000000-cd38ca55dd43280a2c94	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0302181

FooDB ID

FDB003573

Phenol Explorer ID

Not Available

KNApSAcK ID

C00000100

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

779

ChEBI ID

30854

PubChem Compound ID

801

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Auxin (CHEM025317)

Structure for CHEM025317: Auxin