ContaminantDB: 3-((4-(bis(2-hydroxyethyl)amino)-2-nitrophenyl)amino)-1-propanol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:37:49 UTC

Update Date

2016-11-09 01:23:14 UTC

Accession Number

CHEM044855

Identification

Common Name

3-((4-(bis(2-hydroxyethyl)amino)-2-nitrophenyl)amino)-1-propanol

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₃H₂₁N₃O₅

Average Molecular Mass

299.327 g/mol

Monoisotopic Mass

299.148 g/mol

CAS Registry Number

104226-19-9

IUPAC Name

3-({4-[bis(2-hydroxyethyl)amino]-2-nitrophenyl}amino)propan-1-ol

Traditional Name

3-({4-[bis(2-hydroxyethyl)amino]-2-nitrophenyl}amino)propan-1-ol

SMILES

OCCCNC1=C(C=C(C=C1)N(CCO)CCO)N(=O)=O

InChI Identifier

InChI=1S/C13H21N3O5/c17-7-1-4-14-12-3-2-11(10-13(12)16(20)21)15(5-8-18)6-9-19/h2-3,10,14,17-19H,1,4-9H2

InChI Key

YHSOWKGIYXECIF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Phenylalkylamine
Nitroaromatic compound
Secondary aliphatic/aromatic amine
1,3-aminoalcohol
C-nitro compound
Organic nitro compound
1,2-aminoalcohol
Tertiary amine
Allyl-type 1,3-dipolar organic compound
Alkanolamine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Organic oxoazanium
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organic zwitterion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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

Property	Value	Source
Water Solubility	2.42 g/L	ALOGPS
logP	1.79	ALOGPS
logP	0.13	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	15.19	ChemAxon
pKa (Strongest Basic)	1.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.78 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	81.75 m³·mol⁻¹	ChemAxon
Polarizability	31.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f89-0095000000-ccc5941045f090be5616	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0m1u-3190000000-0cfcf6346456299af989	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054y-7490000000-fc241e8b6aaae6683bdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-0090000000-fdda5f08f79f67e8ad41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0frt-0090000000-6420495aefc823ca9a56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-3390000000-998611f85d931a9b7bb2	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

13907760

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3-((4-(bis(2-hydroxyethyl)amino)-2-nitrophenyl)amino)-1-propanol (CHEM044855)

Structure for CHEM044855: 3-((4-(bis(2-hydroxyethyl)amino)-2-nitrophenyl)amino)-1-propanol