Milk Composition Database: Showing metabocard for Aniline (BMDB0003012)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:02:29 UTC

Update Date

2020-05-11 20:53:43 UTC

MCDB ID

BMDB0003012

Secondary Accession Numbers

BMDB03012

Metabolite Identification

Common Name

Aniline

Description

Aniline, also known as benzenamine or phenylamine, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Aniline exists as a liquid, possibly soluble (in water), and a strong basic compound (based on its pKa) molecule. Aniline exists in all living organisms, ranging from bacteria to humans. Aniline is a potentially toxic compound.

Structure

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

Synonyms

Value	Source
Aminobenzene	ChEBI
Aminophen	ChEBI
Anilin	ChEBI
Benzenamine	ChEBI
Benzeneamine	ChEBI
Kyanol	ChEBI
Phenylamine	ChEBI
Arylamine	Kegg
Aniline aluminium salt	MeSH
Aniline dihydrofluoride	MeSH
Aniline diphosphate (1:1)	MeSH
Aniline diphosphate (3:1)	MeSH
Aniline diphosphate (4:1)	MeSH
Aniline hydrobromide	MeSH
Aniline hydrochloride	MeSH
Aniline hydrochloride-(14)C-labeled CPD	MeSH
Aniline hydrochloride-(15)N-labeled CPD	MeSH
Aniline hydrofluoride	MeSH
Aniline hydrogen iodide	MeSH
Aniline monosulfate	MeSH
Aniline nitrate	MeSH
Aniline perchlorate	MeSH
Aniline phosphate (1:1)	MeSH
Aniline phosphate (1:2)	MeSH
Aniline phosphate (2:1)	MeSH
Aniline phosphonate (1:1)	MeSH
Aniline sulfate	MeSH
Aniline sulfate (2:1)	MeSH
Aniline sulfate (2:1), (14)C-labeled CPD	MeSH
Aniline, (13)C-labeled CPD	MeSH
Aniline, (14)C-labeled CPD	MeSH
Aniline, 15N-labeled CPD	MeSH
Aniline, 2-(13)C-labeled CPD	MeSH
Aniline, 3-(13)C-labeled CPD	MeSH
Aniline, 3H-labeled CPD	MeSH
Aniline, 4-(13)C-labeled CPD	MeSH
Aniline, conjugate acid	MeSH
Aniline, ion(1+)	MeSH
Aniline, magnesium (1:1) salt	MeSH
Aniline, monolithium salt	MeSH
Aniline, sodium salt	MeSH
Anilina	HMDB
Aniline reagent	HMDB
Anyvim	HMDB
Benzidam	HMDB
Cyanol	HMDB
D'Aniline	HMDB
Krystallin	HMDB

Chemical Formula

C₆H₇N

Average Molecular Weight

93.1265

Monoisotopic Molecular Weight

93.057849229

IUPAC Name

aniline

Traditional Name

aniline

CAS Registry Number

62-53-3

SMILES

NC1=CC=CC=C1

InChI Identifier

InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

InChI Key

PAYRUJLWNCNPSJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

primary arylamine (CHEBI:17296 )
anilines (CHEBI:17296 )
an arylamine (ANILINE )

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-6 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	36 mg/mL at 25 °C	Not Available
LogP	0.9	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	0.89	ALOGPS
logP	1.14	ChemAxon
logS	-0.71	ALOGPS
pKa (Strongest Basic)	4.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	30.76 m³·mol⁻¹	ChemAxon
Polarizability	10.29 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9000000000-9a543eee5081cc927e82	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-e04550d3cafee77e6192	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-b4213ef5f8ee4a3df612	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-1900000000-b5d970641bbe63fdb366	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9000000000-9a543eee5081cc927e82	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-e04550d3cafee77e6192	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-b4213ef5f8ee4a3df612	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-1900000000-b5d970641bbe63fdb366	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-62eb000567821fbe8a22	2017-08-28	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0006-9000000000-a23bad3a5415210b8e58	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004i-9000000000-129ed2147aba87164399	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0udi-9000000000-9e60a29bae11a3beb396	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-00kf-9000000000-8e5e6fec72fd720bd3bb	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6L) , Positive	splash10-0006-9000000000-e04550d3cafee77e6192	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-0006-9000000000-4a2ea8998eab06e3b7fa	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-002f-9000000000-041fc0d729e6308b36ec	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-004i-9000000000-c0f67277e0af76d5d6e1	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-0fb9-9000000000-35b2093eb2c81ba07d17	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-004i-9000000000-15d86b7cf94658003a7c	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-03di-9000000000-fc34fd188d386065c4f5	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-03dl-9000000000-fbed3991af3afeea3a79	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-0006-9000000000-0bea53746f5bc30ab770	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-0007-9000000000-971619ea8bd73637ba14	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-0006-9000000000-2001822055db683e8999	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-0006-9000000000-a5bc25b5010f2044b435	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positive	splash10-0006-9000000000-8ab282b725391b0d9923	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-00di-0900000000-ed34a4f0bafc3ce06174	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9000000000-4a2ea8998eab06e3b7fa	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-c4c7adf426e20a85b18e	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-cbf324483014cd812600	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-4ef27c104c8c073fccb4	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-9b2f125fc5146ad77329	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-9b2f125fc5146ad77329	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-e7badc7e20ab7cd59fd5	2017-07-26	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00kf-9000000000-4ba5d22a406245826ca0	2015-03-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	Not Available	2012-12-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Not Available	2015-03-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	2015-03-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Not Available	2012-12-05	View Spectrum

Concentrations

Status	Value		Reference	Details
Detected but not Quantified	Not Applicable		PMID: 28306241	details

External Links

HMDB ID

HMDB0003012

DrugBank ID

DB06728

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Aniline

METLIN ID

489

PubChem Compound

6115

PDB ID

Not Available

ChEBI ID

17296

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. [PubMed:28306241 ]

Showing metabocard for Aniline (BMDB0003012)

Structure for BMDB0003012 (Aniline)