Phosphoric acid, mono(2-ethylhexyl) ester, compd. with tert-dodecanamine (1:?) (CED0158537)

Record Information

Version

1.0

Creation Date

2016-05-19 04:16:30 UTC

Update Date

2026-05-14 17:45:58 UTC

Accession Number

CHEM013671

Identification

Common Name

Phosphoric acid, mono(2-ethylhexyl) ester, compd. with tert-dodecanamine (1:?)

Class

Small Molecule

Description

Phosphoric acid, mono(2-ethylhexyl) ester, compd. with tert-dodecanamine (1:?) is an organic compound with the formula C12H13NO2 and an average molecular weight of 203.24 g/mol. Phosphoric acid, mono(2-ethylhexyl) ester, compd. with tert-dodecanamine (1:?) belongs to the indoles, a subclass of indoles and derivatives within the organic compounds. This compound is associated with five recorded sources. These include building and construction materials such as fencing, and food, food processing and cookware, specifically in food preservation. It is also found in or released from electrical and electronic equipment, including electrodes, television systems, and conductors or conductive bodies characterised by the conductive materials. Regarding its biological activity, the compound has four recorded protein targets. These targets include Beta-2-microglobulin (B2M), the T cell receptor alpha chain constant (TRAC), and the T cell receptor beta constant 1 (TRBC1). Additionally, it targets aromatic-amino-acid aminotransferase (tyrB).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1H-Indole-3-butanoic acid	ChEBI
3-Indolyl-gamma-butyric acid	ChEBI
4-(indol-3-yl)Butyric acid	ChEBI
4-indol-3-Ylbutyric acid	ChEBI
IBA	ChEBI
Indole-3-butanoic acid	ChEBI
Indolebutyric acid	ChEBI
Seradix	ChEBI
Indole-3-butyric acid	Kegg
1H-Indole-3-butanoate	Generator
3-Indolyl-g-butyrate	Generator
3-Indolyl-g-butyric acid	Generator
3-Indolyl-gamma-butyrate	Generator
3-Indolyl-γ-butyrate	Generator
3-Indolyl-γ-butyric acid	Generator
4-(indol-3-yl)Butyrate	Generator
4-indol-3-Ylbutyrate	Generator
Indole-3-butanoate	Generator
Indolebutyrate	Generator
Indole-3-butyrate	Generator
3-Indolebutyrate	Generator
Indolebutyric acid, monoammonium salt	MeSH
Indolebutyric acid, monopotassium salt	MeSH
Indolebutyric acid, monosodium salt	MeSH
1H-Indole-3-butyrate	HMDB
1H-Indole-3-butyric acid	HMDB
3-Indole butyrate	HMDB
3-Indole butyric acid	HMDB
3-Indolylbutyric acid	HMDB
3-Iodolebutyrate	HMDB
4-(1H-indol-3-yl)-Butyrate	HMDB
4-(1H-indol-3-yl)-Butyric acid	HMDB
4-(1H-indol-3-yl)Butanoate	HMDB
4-(1H-Indol-3-yl)butanoic acid	HMDB
4-(3-1H-Indolyl)butyrate	HMDB
4-(3-1H-Indolyl)butyric acid	HMDB
4-(3-Indole)-butyrate	HMDB
4-(3-Indole)-butyric acid	HMDB
4-(3-Indolyl)butyrate	HMDB
4-(3-Indolyl)butyric acid	HMDB
4-(Indolyl)- butyrate	HMDB
4-(Indolyl)- butyric acid	HMDB
4-indol-3-Ylbutyric-acid	HMDB
b-Indolebutyrate	HMDB
b-Indolebutyric acid	HMDB
beta-Indolebutyrate	HMDB
beta-Indolebutyric acid	HMDB
Indole 3-butyrate	HMDB
Indole 3-butyric acid	HMDB
Indole-3 butyrate	HMDB
Indole-3 butyric acid	HMDB
Indole-3-butrylate	HMDB
Indole-3-butrylic acid	HMDB
Indolyl-3-butyrate	HMDB
Indolyl-3-butyric acid	HMDB
3-Indolebutyric acid	ChEBI
4-(1H-Indol-3-yl)butyric acid	HMDB
4-(3-Indolyl)butanoic acid	HMDB
4-(Indol-3-yl)butanoate	HMDB
[3-(3-Indolyl)propyl]carboxylic acid	HMDB
beta-IBA	HMDB
beta-Indolylbutyric acid	HMDB
gamma-(Indol-3-yl)butyric acid	HMDB
gamma-(Indole-3)-butyric acid	HMDB
β-IBA	HMDB
β-Indolebutyric acid	HMDB
β-Indolylbutyric acid	HMDB
γ-(Indol-3-yl)butyric acid	HMDB
γ-(Indole-3)-butyric acid	HMDB

Chemical Formula

C₁₂H₁₃NO₂

Average Molecular Mass

203.237 g/mol

Monoisotopic Mass

203.095 g/mol

CAS Registry Number

67763-14-8

IUPAC Name

4-(1H-indol-3-yl)butanoic acid

Traditional Name

3-indolebutyric acid

SMILES

OC(=O)CCCC1=CNC2=C1C=CC=C2

InChI Identifier

InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)

InChI Key

JTEDVYBZBROSJT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

indol-3-yl carboxylic acid (CHEBI:33070 )

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	0.36 g/L	ALOGPS
logP	2.38	ALOGPS
logP	2.6	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.86	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.09 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.65 m³·mol⁻¹	ChemAxon
Polarizability	22.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-000x-0910000000-7c2b4d74ecedb117caf3	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0udi-0391000000-c62444bc1faa5f67d652	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-001i-0920000000-a53e6a97ea38d50751b7	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-000x-0910000000-7c2b4d74ecedb117caf3	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0udi-0391000000-c62444bc1faa5f67d652	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-005c-2900000000-6403d086e6b2ec4ac0d3	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-05j0-7920000000-fc57e474504223a4e838	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0f79-0970000000-7543d99fe8a1f2b0de25	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00lu-0900000000-b46d8f64c372b7348dbd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00lu-2900000000-ccb02800c683b0a921ee	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0920000000-a53e6a97ea38d50751b7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0090000000-d6f784c6fec287fbd7c4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0590000000-22d2baa6bbf6262cb3cf	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-1900000000-21352951c1447c77df39	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-2900000000-184013bb3b879000bdf1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-2900000000-cd1951f573aa0d883a8c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0f79-1930000000-d04d53f6788d45ef881f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-002u-2900000000-e52b6e60b86d650a9c2e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0032-8900000000-f17437c2c96f7f7f4ed2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-017j-9500000000-8e79159a3b4ebf3488d8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-5900000000-afb8479ad9268699e823	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0090000000-d6f784c6fec287fbd7c4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0590000000-22d2baa6bbf6262cb3cf	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-1900000000-21352951c1447c77df39	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-2900000000-184013bb3b879000bdf1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-2900000000-cd1951f573aa0d883a8c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0f79-1930000000-d04d53f6788d45ef881f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-002u-2900000000-e52b6e60b86d650a9c2e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0032-8900000000-f17437c2c96f7f7f4ed2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-017j-9500000000-8e79159a3b4ebf3488d8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-5900000000-afb8479ad9268699e823	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-9100000000-712979a5885a72a4d492	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-9000000000-9a4d2b15affa1ab7d3ca	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-9200000000-38959d6d8220ac9516d7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-052f-9600000000-0f9a1531b9d8bdeaa7f4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-05nu-0900000000-ad3d46d9f9dec1306dad	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-2900000000-dab80d2b03670648def6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4l-5910000000-fdda38a2d5ee5d835472	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0490000000-c27149a55c3a3997e395	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udj-0930000000-5e41b3a4d8f0ba3ad5c2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0390000000-32137299c23f6ea5c21f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0090000000-d8b53cc9a5d02e48c55e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01qa-0900000000-b45494546bc06cabed5d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01pk-0900000000-a659ab0b4342a8171aec	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-2900000000-3d696f7a439ddf4d8393	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0920000000-6745c7bf1e21d386a763	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0910000000-4316626445081cb81f76	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-05nu-0900000000-3a1a5b9026e56b70d5e2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0zfr-0890000000-dafaff8bd01cf7cbbf3f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0ldi-1920000000-ff46dfcb189c10804391	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0900000000-6c3ddad87ef8127692c7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0900000000-fb783118c7afe3a934ce	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0390000000-66ab71be6fb950b75e59	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0900000000-b5097c92b9ac1f4c7b58	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-066r-0910000000-f171e7798e8b0482882f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0900000000-8b1a2f339feabb854880	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udr-0960000000-cbabcf60da67d36a7a52	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pbl-2910000000-66aadf35b92473e5d20e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-5900000000-3eb3c75b1c9c299f55b5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0290000000-534678e83a3a049ca362	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-1890000000-baeca4f8b84a743b76a0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9700000000-72990cf325b9dadb784a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pbi-0940000000-58a43459ec7ad02dcfbb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05nf-0900000000-20624e414df5612e70d6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00or-3900000000-0ab8267547aea475e7bb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-0690000000-9f20f2c792b875da85a3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1920000000-263eddaf07372c1651ad	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2900000000-da8292c32de283eb05e4	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, Methanol, experimental)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
725.0	Log mg/kg	[410:1300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
496	Fencing	Building & Construction	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
589	Life Buoys	Marine, shipping & aquaculture	Not Available
596	Acaricides	Agriculture & land management	Not Available
597	Chemosterilants	Agriculture & land management	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	29.8941
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	47.1766
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	30.439
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	19.618
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	31.0618
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	23.1212
Click to view 3D structure	Melanocyte-stimulating hormone receptor	Q01727	Mus musculus	Predicted (SEA)	30.9061
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	14.6357
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	28.1814
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	54.1052
Click to view 3D structure	Norepinephrine transporter	Q9WTR4	Rattus norvegicus	Predicted (SEA)	9.49761
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	17.3604
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P30994	Rattus norvegicus	Predicted (SEA)	2.02408
Click to view 3D structure	Myeloperoxidase	P05164	Humans	Predicted (SEA)	1.63483
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	47.0988
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	40.9487
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	27.5586
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	122.613
Click to view 3D structure	Melanocortin receptor 4	P32245	Humans	Predicted (SEA)	79.8733
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	43.0506
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	50.5241
Click to view 3D structure	5-hydroxytryptamine receptor 5A	P47898	Humans	Predicted (SEA)	13.0787
Click to view 3D structure	Melanocortin receptor 5	P33032	Humans	Predicted (SEA)	59.5547
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	27.7922
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	23.4326