1,1-di(butan-2-yl)urea (CED0315803)

Record Information

Version

1.0

Creation Date

2026-09-01 16:41:21 UTC

Update Date

2026-09-01 16:41:21 UTC

SynCED ID

CED0315803

Secondary Accession Numbers

CHEM361751

Identification

Common Name

1,1-di(butan-2-yl)urea

Class

Small Molecule

Description

1,1-di(butan-2-yl)urea is a chemical compound with the formula C9H20N2O. It has an average molecular weight of 172.27 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₂₀N₂O

Average Molecular Mass

Not Available

Monoisotopic Mass

172.158 g/mol

CAS Registry Number

71155-98-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCC(C)N(C(C)CC)C(=O)N

InChI Identifier

InChI=1S/C9H20N2O/c1-5-7(3)11(9(10)12)8(4)6-2/h7-8H,5-6H2,1-4H3,(H2,10,12)

InChI Key

FTPSXMKMTGZCJB-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
1342.0 Log mg/kg [750:2400]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	Not Available
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	Not Available

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	Synaptic vesicle glycoprotein 2A	Q02563	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.282 Low confidence Statistical Significance 7.00e-05 Supporting Reference Compounds 1 E-value 0.544945
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P48029	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.258 Low confidence Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.242 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 1 E-value 16.1148
Click to view 3D structure	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.235 Low confidence Statistical Significance 5.60e-04 Supporting Reference Compounds 1 E-value 4.35956
Click to view 3D structure	Glutamate--cysteine ligase catalytic subunit	P48506	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.231 Low confidence Statistical Significance 9.80e-04 Supporting Reference Compounds 1 E-value 7.62922
Click to view 3D structure	SPRY domain-containing SOCS box protein 2	Q99619	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.229 Low confidence Statistical Significance 0.0076 Supporting Reference Compounds 1 E-value 59.2433
Click to view 3D structure	Tumor necrosis factor receptor superfamily member 16	Q9Z0W1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 0.0048 Supporting Reference Compounds 1 E-value 37.6012
Click to view 3D structure	Dipeptidyl peptidase 8	Q6V1X1	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.25 Low confidence Statistical Significance 0.0419 Supporting Reference Compounds 57 E-value 326.577
Click to view 3D structure	Dipeptidyl peptidase 9	Q86TI2	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.25 Low confidence Statistical Significance 0.0442 Supporting Reference Compounds 55 E-value 344.483
Click to view 3D structure	Sodium/hydrogen exchanger 1	P23791	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.22 Low confidence Statistical Significance 3.60e-04 Supporting Reference Compounds 1 E-value 2.80257
Click to view 3D structure	Sodium/hydrogen exchanger	Q9W6Q1	Amphiuma tridactylum	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.22 Low confidence Statistical Significance 3.60e-04 Supporting Reference Compounds 1 E-value 2.80257
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.267 Low confidence Statistical Significance 0.0041 Supporting Reference Compounds 31 E-value 32.1517
Click to view 3D structure	Neuraminidase	Q9IGQ6	Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.217 Low confidence Statistical Significance 3.90e-04 Supporting Reference Compounds 2 E-value 3.03612
Click to view 3D structure	Glutamine synthetase	P0A9C5	Escherichia coli K-12	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.216 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 10.1982
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.216 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 1 E-value 7.94062
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.294 Low confidence Statistical Significance 0.2298 Supporting Reference Compounds 182 E-value 1789.13
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 2 E-value 10.821
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 0.0032 Supporting Reference Compounds 1 E-value 24.6004
Click to view 3D structure	Dipeptidyl peptidase 4	P27487	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.25 Low confidence Statistical Significance 0.1598 Supporting Reference Compounds 129 E-value 1243.95
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.294 Low confidence Statistical Significance 0.1335 Supporting Reference Compounds 78 E-value 1039.6
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.235 Low confidence Statistical Significance 0.6005 Supporting Reference Compounds 373 E-value 4674.61
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.267 Low confidence Statistical Significance 0.186 Supporting Reference Compounds 85 E-value 1448.07
Click to view 3D structure	Neuraminidase	P03468	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.216 Low confidence Statistical Significance 0.0211 Supporting Reference Compounds 34 E-value 164.495
Click to view 3D structure	Neuraminidase	B4URF0	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.216 Low confidence Statistical Significance 0.0239 Supporting Reference Compounds 42 E-value 186.293
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.25 Low confidence Statistical Significance 0.4837 Supporting Reference Compounds 407 E-value 3765.26