2,4-Diaminobutyric acid (CED0008280)

Record Information

Version

1.0

Creation Date

2016-05-25 18:15:02 UTC

Update Date

2026-04-05 17:36:57 UTC

SynCED ID

CED0008280

Secondary Accession Numbers

CHEM021894

Identification

Common Name

2,4-Diaminobutyric acid

Class

Small Molecule

Description

2,4-Diaminobutyric acid is an organic compound with the formula C4H10N2O2 and an average molecular weight of 118.13 g/mol. 2,4-Diaminobutyric acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been identified in or released from one recorded source, specifically electrical and electronic equipment such as antennas.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Diaminobutanoic acid	ChEBI
alpha,gamma-Diaminobutanoic acid	ChEBI
alpha,gamma-Diaminobutyric acid	ChEBI
Dbu	ChEBI
2,4-Diaminobutanoate	Generator
a,g-Diaminobutanoate	Generator
a,g-Diaminobutanoic acid	Generator
alpha,gamma-Diaminobutanoate	Generator
Α,γ-diaminobutanoate	Generator
Α,γ-diaminobutanoic acid	Generator
a,g-Diaminobutyrate	Generator
a,g-Diaminobutyric acid	Generator
alpha,gamma-Diaminobutyrate	Generator
Α,γ-diaminobutyrate	Generator
Α,γ-diaminobutyric acid	Generator
2,4-Diaminobutyrate	Generator
(RS)-2,4-Diaminobutyric acid	HMDB
2,4-diamino-Butanoate	HMDB
2,4-diamino-Butanoic acid	HMDB
2,4-diamino-Butyric acid	HMDB
2,4-diamino-N-Butyric acid	HMDB
DL-2,4-diamino-N-Butyric acid	HMDB
DL-2,4-Diaminobutanoate	HMDB
DL-2,4-Diaminobutanoic acid	HMDB
DL-2,4-Diaminobutyric acid	HMDB
DL-alpha,gamma-Diaminobutyric acid	HMDB
2,4-Diaminobutyric acid dihydrochloride, (+-)-isomer	MeSH, HMDB
2,4-Diaminobutyric acid monohydrochloride, (S)-isomer	MeSH, HMDB
2,4-Diaminobutyric acid, (+)-isomer	MeSH, HMDB
2,4-Diaminobutyric acid, (+-)-isomer	MeSH, HMDB
2,4-Diaminobutyric acid, (R)-isomer	MeSH, HMDB
2,4-Diaminobutyric acid, (S)-isomer	MeSH, HMDB
L-2,4-Diaminobutyric acid	MeSH, HMDB
2,4-Diaminobutyric acid dihydrochloride, (S)-isomer	MeSH, HMDB
2,4-Diaminobutyric acid monohydrochloride, (+-)-isomer	MeSH, HMDB
2,4-Diamino-butyrate	Generator, HMDB
2,4-Diaminobutyric acid	MeSH

Chemical Formula

C₄H₁₀N₂O₂

Average Molecular Mass

118.134 g/mol

Monoisotopic Mass

118.074 g/mol

CAS Registry Number

305-62-4

IUPAC Name

2,4-diaminobutanoic acid

Traditional Name

2,4-diaminobutanoic acid

SMILES

NCCC(N)C(O)=O

InChI Identifier

InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)

InChI Key

OGNSCSPNOLGXSM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Amino fatty acid
Fatty acid
Fatty acyl
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:64307 )
diamino acid (CHEBI:64307 )
gamma-amino acid (CHEBI:64307 )
Amino fatty acids (LMFA01100052 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	270 g/L	ALOGPS
logP	-3.7	ALOGPS
logP	-4	ChemAxon
logS	0.36	ALOGPS
pKa (Strongest Acidic)	2.55	ChemAxon
pKa (Strongest Basic)	9.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.34 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	28.56 m³·mol⁻¹	ChemAxon
Polarizability	11.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-0fk9-1920000000-4022550ff40c74b94da2	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0uki-1910000000-34aec762a0d88f0ff2eb	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0h00-0920000000-ed1d230736f055292644	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0fe0-2900000000-011f7377726e8e3fba20	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0udi-0923000000-fcaabed9d8d79390c079	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0fk9-1920000000-4022550ff40c74b94da2	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0uki-1910000000-34aec762a0d88f0ff2eb	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0h00-0920000000-ed1d230736f055292644	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0fe0-2900000000-011f7377726e8e3fba20	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0udi-0923000000-fcaabed9d8d79390c079	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0089-9000000000-0ff95cc18b5212b1c153	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0uk9-8900000000-25af6f5f252b501941e0	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-5900000000-c2bc7797818665414515	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-9000000000-86fc81ed1cba676fc615	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-9000000000-dbbf8294790c9cfa4247	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0v4i-7900000000-ca2dc0489c4a710e50dd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ab9-9000000000-72113ca7f0d0dd46ad4f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-787cd47720f4158a0201	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-3900000000-fd55d2abd69c5f1c09cd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01b9-8900000000-d0f5d2df75ce6b002347	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-9000000000-da3e8260fa5485a69ab1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00xr-9700000000-fdbd4f0e5bb81c5569f4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-880db7b265999a2be6b5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-b2689f286fc18087ebce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1900000000-de9219963e7858b4c55a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-4900000000-2a4facf9f300cca66157	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9000000000-d4591f1517185fa3d719	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, H₂O, experimental)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6216.0 Log mg/kg [3500:11000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000669	PFAS Fire Fighting Foam?PFAS fire fighting foam refers to a class of synthetic foams containing per- and polyfluoroalkyl substances (PFAS), which are designed to suppress flammable liquid fires.	Fire suppression systems & agents	PubChem
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000684	Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.	Building & Construction	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000686	Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.	Building & Construction	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000695	Treatment Of Milk Or Cream?The treatment of milk or cream involves various processes such as pasteurization, homogenization, and the addition of preservatives to enhance shelf life and safety.	Food, food processing & cookware	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Arginase	Q8I384	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.481 Applicability Domain 0.481 Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Metabotropic glutamate receptor 6	O15303	Humans	Predicted (SEA)	Prediction Confidence Score 0.479 Applicability Domain 0.591 Statistical Significance 1.30e-04 Supporting Reference Compounds 39 E-value 1.01204
Click to view 3D structure	Metabotropic glutamate receptor 4	Q14833	Humans	Predicted (SEA)	Prediction Confidence Score 0.471 Applicability Domain 0.591 Statistical Significance 5.00e-04 Supporting Reference Compounds 69 E-value 3.89246
Click to view 3D structure	Metabotropic glutamate receptor 8	P70579	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.465 Applicability Domain 0.591 Statistical Significance 9.00e-05 Supporting Reference Compounds 28 E-value 0.700643
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.458 Applicability Domain 0.591 Statistical Significance 1.50e-04 Supporting Reference Compounds 45 E-value 1.16774
Click to view 3D structure	Metabotropic glutamate receptor 8	O00222	Humans	Predicted (SEA)	Prediction Confidence Score 0.454 Applicability Domain 0.591 Statistical Significance 1.10e-04 Supporting Reference Compounds 48 E-value 0.856341
Click to view 3D structure	Excitatory amino acid transporter 3	P43005	Humans	Predicted (SEA)	Prediction Confidence Score 0.449 Applicability Domain 0.591 Statistical Significance 1.20e-04 Supporting Reference Compounds 13 E-value 0.934191
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	Prediction Confidence Score 0.435 Applicability Domain 0.591 Statistical Significance 8.00e-05 Supporting Reference Compounds 31 E-value 0.622794
Click to view 3D structure	Glutamine synthetase	P0A9C5	Escherichia coli K-12	Predicted (SEA)	Prediction Confidence Score 0.433 Applicability Domain 0.433 Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	Prediction Confidence Score 0.433 Applicability Domain 0.433 Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	Arginase-2, mitochondrial	P78540	Humans	Predicted (SEA)	Prediction Confidence Score 0.428 Applicability Domain 0.481 Statistical Significance 4.00e-05 Supporting Reference Compounds 7 E-value 0.311397
Click to view 3D structure	Glutamate receptor ionotropic, kainate 3	P42264	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.424 Applicability Domain 0.591 Statistical Significance 1.80e-04 Supporting Reference Compounds 26 E-value 1.40129
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	P42260	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.424 Applicability Domain 0.591 Statistical Significance 1.20e-04 Supporting Reference Compounds 18 E-value 0.934191
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.424 Applicability Domain 0.591 Statistical Significance 5.20e-04 Supporting Reference Compounds 85 E-value 4.04816
Click to view 3D structure	Betaine--homocysteine S-methyltransferase 1	Q93088	Humans	Predicted (SEA)	Prediction Confidence Score 0.419 Applicability Domain 0.419 Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	Glutamate transporter homolog	O59010	Pyrococcus horikoshii (strain ATCC 700860 / DSM 12428 / JCM 9974 /NBRC 100139 / OT-3)	Predicted (SEA)	Prediction Confidence Score 0.417 Applicability Domain 0.5 Statistical Significance 4.00e-05 Supporting Reference Compounds 3 E-value 0.311397
Click to view 3D structure	Metabotropic glutamate receptor 1	Q13255	Humans	Predicted (SEA)	Prediction Confidence Score 0.405 Applicability Domain 0.591 Statistical Significance 5.00e-04 Supporting Reference Compounds 68 E-value 3.89246
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	Q13002	Humans	Predicted (SEA)	Prediction Confidence Score 0.404 Applicability Domain 0.591 Statistical Significance 9.00e-05 Supporting Reference Compounds 16 E-value 0.700643
Click to view 3D structure	Metabotropic glutamate receptor 1	P23385	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.399 Applicability Domain 0.591 Statistical Significance 4.20e-04 Supporting Reference Compounds 45 E-value 3.26967
Click to view 3D structure	Glutamate receptor 4	P48058	Humans	Predicted (SEA)	Prediction Confidence Score 0.398 Applicability Domain 0.591 Statistical Significance 1.00e-04 Supporting Reference Compounds 25 E-value 0.778492
Click to view 3D structure	Metabotropic glutamate receptor 8	P47743	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.555 Applicability Domain 0.591 Statistical Significance 2.00e-05 Supporting Reference Compounds 2 E-value 0.155698
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	Prediction Confidence Score 0.524 Applicability Domain 0.524 Statistical Significance 1.00e-05 Supporting Reference Compounds 2 E-value 0.0778492
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.511 Applicability Domain 0.591 Statistical Significance 6.00e-05 Supporting Reference Compounds 24 E-value 0.467095
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.507 Applicability Domain 0.591 Statistical Significance 1.50e-04 Supporting Reference Compounds 53 E-value 1.16774
Click to view 3D structure	Metabotropic glutamate receptor 4	P31423	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.486 Applicability Domain 0.591 Statistical Significance 1.60e-04 Supporting Reference Compounds 38 E-value 1.24559