ContaminantDB: Prodiamine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (18)XML

Record Information

Version

1.0

Creation Date

2014-08-29 06:51:45 UTC

Update Date

2016-11-09 01:09:09 UTC

Accession Number

CHEM003487

Identification

Common Name

Prodiamine

Class

Small Molecule

Description

Prodiamine is used to control annual grasses and broad-leaved weeds in ornamentals, hardwood crops, turf and on non-cropped land. It is selective and acts via inhibition of microtubule formation, disrupting cell division and growth.

Contaminant Sources

My Exposome Chemicals
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amine
Industrial/Workplace Toxin
Organic Compound
Organofluoride
Plant Growth Regulator
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Marathon composite resin	MeSH

Chemical Formula

C₁₃H₁₇F₃N₄O₄

Average Molecular Mass

350.294 g/mol

Monoisotopic Mass

350.120 g/mol

CAS Registry Number

29091-21-2

IUPAC Name

2,6-dinitro-N1,N1-dipropyl-4-(trifluoromethyl)benzene-1,3-diamine

Traditional Name

prodiamine

SMILES

CCCN(CCC)C1=C(C(N)=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

InChI Identifier

InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3

InChI Key

RSVPPPHXAASNOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Dinitroanilines

Alternative Parents

Substituents

Dinitroaniline
Trifluoromethylbenzene
Nitrobenzene
Nitroaromatic compound
Tertiary aliphatic/aromatic amine
Dialkylarylamine
C-nitro compound
Tertiary amine
Organic nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Alkyl fluoride
Organic zwitterion
Hydrocarbon derivative
Organic oxide
Primary amine
Organonitrogen compound
Organofluoride
Organopnictogen compound
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:82032 )
Dinitroaniline herbicides (C18884 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	4.69	ALOGPS
logP	4.42	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	12.33	ChemAxon
pKa (Strongest Basic)	-0.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	120.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	84.36 m³·mol⁻¹	ChemAxon
Polarizability	30.43 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pir-1229000000-74c221d4ae9550f14a4e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00lr-1791000000-672cedf3c064549080db	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0670-4910000000-e9d904709cd2443f3d1c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0159-3940000000-55b24276e4421bd86f0d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0002-0029000000-c881baefd74acb0d9102	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0002-0009000000-cb221d890df88ef12c93	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00lr-1791000000-c466ad87dcfa7a8f52e5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0159-3940000000-e1a276707b2ee810c59d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0670-4910000000-eae6268302d0fb745223	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0670-5900000000-fe208d174d1c65368187	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1009000000-c863302f56c31da7bb74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-2019000000-eefc315b428c7b261878	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-35861dea27ea6dd13aeb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-1b3534faa33dc8cd9407	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-34948036d08dfe06116d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9167000000-0075fe3d92ca5a62e5ce	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00dl-5964000000-28d1accaeb62b929c502	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)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Prodiamine is used to control annual grasses and broad-leaved weeds in ornamentals, hardwood crops, turf and on non-cropped land.

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

HMDB0256792

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

Prodiamine

Chemspider ID

31719

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C18884

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Prodiamine (CHEM003487)

Structure for CHEM003487: Prodiamine