2-[(4,6-dinitro-1h-benzimidazol-5-yl)amino]ethanol (CED0316361)

Record Information

Version

1.0

Creation Date

2026-09-01 17:37:28 UTC

Update Date

2026-09-01 17:37:28 UTC

SynCED ID

CED0316361

Secondary Accession Numbers

CHEM362341

Identification

Common Name

2-[(4,6-dinitro-1h-benzimidazol-5-yl)amino]ethanol

Class

Small Molecule

Description

2-[(4,6-dinitro-1h-benzimidazol-5-yl)amino]ethanol is a chemical compound with the formula C9H9N5O5. It has an average molecular weight of 267.20 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₉N₅O₅

Average Molecular Mass

Not Available

Monoisotopic Mass

267.060 g/mol

CAS Registry Number

72766-36-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C1=C2C(=C(C(=C1[N+](=O)[O-])NCCO)[N+](=O)[O-])N=CN2

InChI Identifier

InChI=1S/C9H9N5O5/c15-2-1-10-8-6(13(16)17)3-5-7(12-4-11-5)9(8)14(18)19/h3-4,10,15H,1-2H2,(H,11,12)

InChI Key

TZKMMJJOYDIWOF-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
2255.0 Log mg/kg [1300:4000]	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	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.319 Statistical Significance 0.0119 Supporting Reference Compounds 117 E-value 92.7963
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.306 Statistical Significance 0.0662 Supporting Reference Compounds 425 E-value 515.362
Click to view 3D structure	Intracellular chorismate mutase	P9WIC1	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.268 Low confidence Statistical Significance 6.30e-04 Supporting Reference Compounds 1 E-value 4.9045
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.306 Statistical Significance 0.0168 Supporting Reference Compounds 111 E-value 130.553
Click to view 3D structure	Thioredoxin reductase	P61076	Plasmodium falciparum 3D7	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.259 Low confidence Statistical Significance 4.50e-04 Supporting Reference Compounds 1 E-value 3.50322
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.306 Statistical Significance 0.0743 Supporting Reference Compounds 296 E-value 578.498
Click to view 3D structure	Secreted chorismate mutase	P9WIB9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.257 Low confidence Statistical Significance 0.0027 Supporting Reference Compounds 1 E-value 21.0193
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.319 Statistical Significance 0.102 Supporting Reference Compounds 343 E-value 793.984
Click to view 3D structure	Type-1 angiotensin II receptor	P30556	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.306 Statistical Significance 0.072 Supporting Reference Compounds 141 E-value 560.514
Click to view 3D structure	Beta Lactamase	Q932Y6	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.306 Statistical Significance 0.0296 Supporting Reference Compounds 91 E-value 230.122
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 0.246 Applicability Domain 0.288 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 2 E-value 9.26406
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.274 Low confidence Statistical Significance 0.2465 Supporting Reference Compounds 532 E-value 1918.67
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.286 Low confidence Statistical Significance 0.1214 Supporting Reference Compounds 226 E-value 945.167
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.286 Low confidence Statistical Significance 0.1216 Supporting Reference Compounds 227 E-value 946.958
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.25 Low confidence Statistical Significance 0.1405 Supporting Reference Compounds 205 E-value 1093.47
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.235 Low confidence Statistical Significance 0.5483 Supporting Reference Compounds 967 E-value 4268.32
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.235 Low confidence Statistical Significance 0.625 Supporting Reference Compounds 1157 E-value 4865.65
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.235 Low confidence Statistical Significance 0.5319 Supporting Reference Compounds 714 E-value 4140.64
Click to view 3D structure	Salicylate synthetase, Irp9	Q9X9I8	Yersinia enterocolitica	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.227 Low confidence Statistical Significance 9.00e-04 Supporting Reference Compounds 1 E-value 7.00643
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.234 Low confidence Statistical Significance 0.5528 Supporting Reference Compounds 754 E-value 4303.19
Click to view 3D structure	Serine/threonine-protein kinase Chk1	O14757	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.234 Low confidence Statistical Significance 0.5586 Supporting Reference Compounds 807 E-value 4348.35
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.286 Low confidence Statistical Significance 0.183 Supporting Reference Compounds 166 E-value 1424.95
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.235 Low confidence Statistical Significance 0.552 Supporting Reference Compounds 735 E-value 4297.59
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.234 Low confidence Statistical Significance 0.5925 Supporting Reference Compounds 834 E-value 4612.57
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.234 Low confidence Statistical Significance 0.5616 Supporting Reference Compounds 742 E-value 4372.09