2-chloro-1,3-dinitro-5-propan-2-ylbenzene (CED0316307)

Record Information

Version

1.0

Creation Date

2026-09-01 17:32:14 UTC

Update Date

2026-09-01 17:32:14 UTC

SynCED ID

CED0316307

Secondary Accession Numbers

CHEM362282

Identification

Common Name

2-chloro-1,3-dinitro-5-propan-2-ylbenzene

Class

Small Molecule

Description

2-chloro-1,3-dinitro-5-propan-2-ylbenzene is a chemical compound with the formula C9H9ClN2O4. It has an average molecular weight of 244.63 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₉ClN₂O₄

Average Molecular Mass

Not Available

Monoisotopic Mass

244.025 g/mol

CAS Registry Number

36663-75-9

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C)C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)[N+](=O)[O-]

InChI Identifier

InChI=1S/C9H9ClN2O4/c1-5(2)6-3-7(11(13)14)9(10)8(4-6)12(15)16/h3-5H,1-2H3

InChI Key

FBSUNNPCBMOYOT-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
239.0 Log mg/kg [130:420]	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
No Sources linked to this compound

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	Catechol O-methyltransferase	P22734	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.306 Statistical Significance 0.0013 Supporting Reference Compounds 15 E-value 10.4318
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.298 Low confidence Statistical Significance 0.0406 Supporting Reference Compounds 296 E-value 315.756
Click to view 3D structure	Reverse transcriptase	Q06347	Human immunodeficiency virus 2	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.27 Low confidence Statistical Significance 3.30e-04 Supporting Reference Compounds 1 E-value 2.56902
Click to view 3D structure	Thioredoxin reductase	P61076	Plasmodium falciparum 3D7	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.268 Low confidence Statistical Significance 3.50e-04 Supporting Reference Compounds 1 E-value 2.72472
Click to view 3D structure	Carboxylesterase	B3TNN2	Loxostege sticticalis	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.267 Low confidence Statistical Significance 1.30e-04 Supporting Reference Compounds 1 E-value 1.01204
Click to view 3D structure	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.326 Statistical Significance 0.0176 Supporting Reference Compounds 125 E-value 137.248
Click to view 3D structure	Putative nitroreductase	Q4A0P1	Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.275 Low confidence Statistical Significance 5.30e-04 Supporting Reference Compounds 2 E-value 4.12601
Click to view 3D structure	Metabotropic glutamate receptor 4	Q68EF4	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.259 Low confidence Statistical Significance 4.60e-04 Supporting Reference Compounds 1 E-value 3.58106
Click to view 3D structure	G-protein coupled receptor 35	Q9HC97	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.298 Low confidence Statistical Significance 0.0209 Supporting Reference Compounds 115 E-value 162.705
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.326 Statistical Significance 0.0307 Supporting Reference Compounds 117 E-value 239.075
Click to view 3D structure	Catechol O-methyltransferase	O88587	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.254 Low confidence Statistical Significance 2.60e-04 Supporting Reference Compounds 1 E-value 2.02408
Click to view 3D structure	Salicylate synthetase, Irp9	Q9X9I8	Yersinia enterocolitica	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 2.90e-04 Supporting Reference Compounds 1 E-value 2.25763
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.289 Low confidence Statistical Significance 0.1052 Supporting Reference Compounds 343 E-value 819.207
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.286 Low confidence Statistical Significance 0.0443 Supporting Reference Compounds 117 E-value 345.261
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.286 Low confidence Statistical Significance 0.0918 Supporting Reference Compounds 166 E-value 715.045
Click to view 3D structure	Genome polyprotein	P29990	dengue virus type 2	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.267 Low confidence Statistical Significance 0.0319 Supporting Reference Compounds 58 E-value 248.417
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.273 Low confidence Statistical Significance 0.0393 Supporting Reference Compounds 111 E-value 306.181
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.286 Low confidence Statistical Significance 0.0949 Supporting Reference Compounds 205 E-value 738.556
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.298 Low confidence Statistical Significance 0.1197 Supporting Reference Compounds 226 E-value 931.544
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.298 Low confidence Statistical Significance 0.1199 Supporting Reference Compounds 227 E-value 933.179
Click to view 3D structure	Modulator of drug activity A	Q8X6S1	Escherichia coli O157:H7	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.25 Low confidence Statistical Significance 4.40e-04 Supporting Reference Compounds 2 E-value 3.42537
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.354 Statistical Significance 0.1848 Supporting Reference Compounds 372 E-value 1438.73
Click to view 3D structure	Protoporphyrinogen oxidase, mitochondrial	O24164	Nicotiana tabacum	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.236 Low confidence Statistical Significance 0.0043 Supporting Reference Compounds 1 E-value 33.8644
Click to view 3D structure	Catechol O-methyltransferase	Q99028	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.282 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 2 E-value 8.01847
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.235 Low confidence Statistical Significance 0.0048 Supporting Reference Compounds 1 E-value 37.3676