2-[(3-amino-3-oxopropyl)amino]ethylsulfanylphosphonic acid (CED0309890)

Record Information

Version

1.0

Creation Date

2026-09-01 07:54:01 UTC

Update Date

2026-09-01 07:54:01 UTC

SynCED ID

CED0309890

Secondary Accession Numbers

CHEM355581

Identification

Common Name

2-[(3-amino-3-oxopropyl)amino]ethylsulfanylphosphonic acid

Class

Small Molecule

Description

2-[(3-amino-3-oxopropyl)amino]ethylsulfanylphosphonic acid is a chemical compound with the formula C5H13N2O4PS. It has an average molecular weight of 228.21 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅H₁₃N₂O₄PS

Average Molecular Mass

Not Available

Monoisotopic Mass

228.033 g/mol

CAS Registry Number

27956-88-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C(CNCCSP(=O)(O)O)C(=O)N

InChI Identifier

InChI=1S/C5H13N2O4PS/c6-5(8)1-2-7-3-4-13-12(9,10)11/h7H,1-4H2,(H2,6,8)(H2,9,10,11)

InChI Key

MQAISPIJGUNNSJ-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2766.0 Log mg/kg [1600:4900]	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
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000598	Fertiliser Distributors?Fertiliser distributors play a critical role in the supply of synthetic fertilizers, which are widely used to enhance soil fertility and crop yield.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	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

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	Isopentenyl-diphosphate Delta-isomerase	Q46822	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 1.40e-04 Supporting Reference Compounds 1 E-value 1.08989
Click to view 3D structure	Phosphoglycerate kinase	P00560	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.231 Low confidence Statistical Significance 1.20e-04 Supporting Reference Compounds 1 E-value 0.934191
Click to view 3D structure	Acetylpolyamine amidohydrolase	Q48935	Mycoplana ramosa	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.227 Low confidence Statistical Significance 5.30e-04 Supporting Reference Compounds 1 E-value 4.12601
Click to view 3D structure	Farnesyl synthetase, putative	Q964Q8	Trypanosoma cruzi	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.238 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 2 E-value 7.94062
Click to view 3D structure	Ornithine transcarbamylase, mitochondrial	P00480	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.217 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 1 E-value 14.7914
Click to view 3D structure	Arabinose 5-phosphate isomerase KdsD	Q5NGP7	Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.25 Low confidence Statistical Significance 1.40e-04 Supporting Reference Compounds 2 E-value 1.08989
Click to view 3D structure	Farnesyl diphosphate synthase	Q197X6	Toxoplasma gondii	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.238 Low confidence Statistical Significance 1.00e-03 Supporting Reference Compounds 4 E-value 7.78492
Click to view 3D structure	Fructose-bisphosphate aldolase class 2	P0AB71	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.211 Low confidence Statistical Significance 5.30e-04 Supporting Reference Compounds 1 E-value 4.12601
Click to view 3D structure	Gamma-glutamyl hydrolase	Q92820	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 0.0032 Supporting Reference Compounds 1 E-value 24.9896
Click to view 3D structure	Triosephosphate isomerase	P00939	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.211 Low confidence Statistical Significance 1.70e-04 Supporting Reference Compounds 2 E-value 1.32344
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.205 Low confidence Statistical Significance 0.024 Supporting Reference Compounds 24 E-value 186.838
Click to view 3D structure	Glucose-6-phosphate isomerase	Q9N1E2	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 3.40e-04 Supporting Reference Compounds 1 E-value 2.64687
Click to view 3D structure	Farnesyl diphosphate synthase	Q8WS26	Trypanosoma cruzi	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.238 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 5 E-value 8.79696
Click to view 3D structure	6-phosphogluconate dehydrogenase, decarboxylating, putative	P31072	Trypanosoma brucei	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.25 Low confidence Statistical Significance 2.20e-04 Supporting Reference Compounds 4 E-value 1.71268
Click to view 3D structure	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.195 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.7673
Click to view 3D structure	Metabotropic glutamate receptor 4	P31423	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.205 Low confidence Statistical Significance 0.1476 Supporting Reference Compounds 38 E-value 1149.37
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	A0QVH7	Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.237 Low confidence Statistical Significance 5.40e-04 Supporting Reference Compounds 4 E-value 4.20386
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.205 Low confidence Statistical Significance 0.6238 Supporting Reference Compounds 407 E-value 4856.0
Click to view 3D structure	Metabotropic glutamate receptor 4	Q14833	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.205 Low confidence Statistical Significance 0.3097 Supporting Reference Compounds 69 E-value 2410.91
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.205 Low confidence Statistical Significance 0.7278 Supporting Reference Compounds 400 E-value 5665.87
Click to view 3D structure	Type IV secretion-like conjugative transfer relaxase protein TraI	B1LRJ1	Escherichia coli (strain SMS-3-5 / SECEC)	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.188 Low confidence Statistical Significance 1.80e-04 Supporting Reference Compounds 1 E-value 1.40129
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.205 Low confidence Statistical Significance 0.4598 Supporting Reference Compounds 172 E-value 3579.2
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.205 Low confidence Statistical Significance 0.0575 Supporting Reference Compounds 22 E-value 447.867
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.205 Low confidence Statistical Significance 0.6716 Supporting Reference Compounds 372 E-value 5228.59
Click to view 3D structure	Ribose-5-phosphate isomerase B	P9WKD7	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.186 Low confidence Statistical Significance 6.30e-04 Supporting Reference Compounds 1 E-value 4.9045