[1-(Dimethylamino)ethylidene]bisphosphonic acid (CED0107924)

Record Information

Version

1.0

Creation Date

2026-04-05 06:02:10 UTC

Update Date

2026-04-05 06:02:10 UTC

SynCED ID

CED0107924

Secondary Accession Numbers

CHEM094274

Identification

Common Name

[1-(Dimethylamino)ethylidene]bisphosphonic acid

Class

Small Molecule

Description

[1-(Dimethylamino)ethylidene]bisphosphonic acid belongs to the bisphosphonates, a subclass of organic phosphonic acids and derivatives within the organic compounds. This organic acid and derivative has the formula C4H13NO6P2 and an average molecular weight of 233.10 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄H₁₃NO₆P₂

Average Molecular Mass

233.097 g/mol

Monoisotopic Mass

233.022 g/mol

CAS Registry Number

32545-59-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CN(C)C(C)(P(O)(O)=O)P(O)(O)=O

InChI Identifier

InChI=1/C4H13NO6P2/c1-4(5(2)3,12(6,7)8)13(9,10)11/h1-3H3,(H2,6,7,8)(H2,9,10,11)

InChI Key

SCOXZKRXKMRCCY-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
3084.0 Log mg/kg [1700:5500]	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
CEDs000738	Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.	Industrial manufacturing & chemical processing	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	Type IV secretion-like conjugative transfer relaxase protein TraI	B1LRJ1	Escherichia coli (strain SMS-3-5 / SECEC)	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.333 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.294 Low confidence Statistical Significance 9.10e-04 Supporting Reference Compounds 22 E-value 7.08428
Click to view 3D structure	Geranylgeranyl pyrophosphate synthase	O95749	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.267 Low confidence Statistical Significance 9.50e-04 Supporting Reference Compounds 15 E-value 7.39568
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.267 Low confidence Statistical Significance 9.40e-04 Supporting Reference Compounds 14 E-value 7.31783
Click to view 3D structure	Phosphoglycerate kinase	P00560	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.226 Low confidence Statistical Significance 1.20e-04 Supporting Reference Compounds 1 E-value 0.934191
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	P9WNS1	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.258 Low confidence Statistical Significance 4.80e-04 Supporting Reference Compounds 10 E-value 3.73676
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q4QBL1	Leishmania major	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.267 Low confidence Statistical Significance 3.40e-04 Supporting Reference Compounds 5 E-value 2.64687
Click to view 3D structure	Isopentenyl-diphosphate Delta-isomerase 1	O35760	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.206 Low confidence Statistical Significance 2.00e-04 Supporting Reference Compounds 1 E-value 1.55698
Click to view 3D structure	Farnesyl pyrophosphate synthase	P05369	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.206 Low confidence Statistical Significance 2.00e-04 Supporting Reference Compounds 1 E-value 1.55698
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 0.205 Applicability Domain 0.258 Low confidence Statistical Significance 4.00e-04 Supporting Reference Compounds 4 E-value 3.11397
Click to view 3D structure	Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2	O43314	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.205 Low confidence Statistical Significance 2.80e-04 Supporting Reference Compounds 1 E-value 2.17978
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	P45568	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.258 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 11 E-value 13.0787
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	W8T2T2	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.258 Low confidence Statistical Significance 2.50e-04 Supporting Reference Compounds 6 E-value 1.94623
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.207 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 2 E-value 10.3539
Click to view 3D structure	Fructose-bisphosphate aldolase	P56109	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.194 Low confidence Statistical Significance 4.00e-04 Supporting Reference Compounds 2 E-value 3.11397
Click to view 3D structure	Fructose-bisphosphate aldolase class II	A0A380PJR2	Yersinia pestis	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.189 Low confidence Statistical Significance 4.50e-04 Supporting Reference Compounds 1 E-value 3.50322
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplastic	Q9XFS9	Arabidopsis thaliana	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.188 Low confidence Statistical Significance 5.90e-04 Supporting Reference Compounds 1 E-value 4.5931
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Q55663	Synechocystis sp. (strain PCC 6803 / Kazusa)	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.188 Low confidence Statistical Significance 5.90e-04 Supporting Reference Compounds 1 E-value 4.5931
Click to view 3D structure	Farnesyl diphosphate synthase	Q197X6	Toxoplasma gondii	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.229 Low confidence Statistical Significance 0.0025 Supporting Reference Compounds 4 E-value 19.3845
Click to view 3D structure	Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3	Q8WN95	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.185 Low confidence Statistical Significance 2.90e-04 Supporting Reference Compounds 1 E-value 2.25763
Click to view 3D structure	Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2	Q6P549	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.185 Low confidence Statistical Significance 6.00e-04 Supporting Reference Compounds 1 E-value 4.67095
Click to view 3D structure	Type II inositol 1,4,5-trisphosphate 5-phosphatase	P32019	Humans	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.185 Low confidence Statistical Significance 6.00e-04 Supporting Reference Compounds 1 E-value 4.67095
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.214 Low confidence Statistical Significance 0.7699 Supporting Reference Compounds 400 E-value 5993.38
Click to view 3D structure	Fructose-bisphosphate aldolase	Q9URB4	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.194 Low confidence Statistical Significance 7.20e-04 Supporting Reference Compounds 3 E-value 5.60514
Click to view 3D structure	Farnesyl diphosphate synthase	P22939	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.238 Low confidence Statistical Significance 8.40e-04 Supporting Reference Compounds 4 E-value 6.53933