MDPV (CED0006238)

Record Information

Version

1.0

Creation Date

2016-06-03 13:48:11 UTC

Update Date

2026-08-19 16:51:48 UTC

Accession Number

CHEM045903

Identification

Common Name

MDPV

Class

Small Molecule

Description

MDPV is an organic compound with the chemical formula C16H21NO3 and an average molecular weight of 275.35 g/mol. MDPV belongs to the butyrophenones, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been identified in or released from 22 recorded sources across several categories. Within electrical and electronic equipment, it is found in amplifiers, antennas, auxiliary devices, communication cables or conductors, and cores yokes or armatures, among 11 other items. In the context of building and construction, the compound is associated with ceilings, fencing, and sunshades awnings or outside screens. Additionally, MDPV is recorded in household cleaning and consumer products, specifically within pipe accessories and other smoking requisites. It is also found in food, food processing and cookware, where it is linked to the preparation of wort.

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-Methylenedioxypyrovalerone	MeSH
MDPV CPD	MeSH
MPDV CPD	MeSH

Chemical Formula

C₁₆H₂₁NO₃

Average Molecular Mass

275.348 g/mol

Monoisotopic Mass

275.152 g/mol

CAS Registry Number

687603-66-3

IUPAC Name

1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)pentan-1-one

Traditional Name

methylenedioxypyrovalerone

SMILES

CCCC(N1CCCC1)C(=O)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C16H21NO3/c1-2-5-13(17-8-3-4-9-17)16(18)12-6-7-14-15(10-12)20-11-19-14/h6-7,10,13H,2-5,8-9,11H2,1H3

InChI Key

SYHGEUNFJIGTRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as butyrophenones. Butyrophenones are compounds containing 1-phenylbutan-1-one moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Butyrophenones

Direct Parent

Butyrophenones

Alternative Parents

Substituents

Butyrophenone
Benzodioxole
Aryl ketone
Aryl alkyl ketone
N-alkylpyrrolidine
Alpha-aminoketone
Pyrrolidine
Ketone
Tertiary amine
Tertiary aliphatic amine
Acetal
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

Property	Value	Source
Water Solubility	1.57 g/L	ALOGPS
logP	2.88	ALOGPS
logP	2.99	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	17.91	ChemAxon
pKa (Strongest Basic)	7.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.82 m³·mol⁻¹	ChemAxon
Polarizability	30.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0002-7920000000-eef55c6548d69cdeb0ac	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0190000000-1efe45c5eef037801664	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002b-0940000000-0f77c9e7fb7ed1428fc9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05i1-6900000000-f020f6024cf514818dbb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-2707690a97e71cf21a50	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-1290000000-169ba434347ec4c031e2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9480000000-fad74521d1474be74a15	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-ce6120337226cb43c4c7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-1290000000-97f4b15a5a388fcfcc1e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002b-3910000000-546950d569dfe8b6d8c2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-74dd643ca4390458802e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0190000000-2ddb4860b80968da5fd9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00yj-5690000000-fb3201fbff1237746356	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
263.0	Log mg/kg	[150:470]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
495	Ceilings	Building & Construction	Not Available
496	Fencing	Building & Construction	Not Available
502	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
515	Discharge Tubes With Liquid Pool Cathodes	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
528	Microphones	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
533	Sparking Plugs	Electrical & Electronic Equipment	Not Available
534	Still Video Cameras	Electrical & Electronic Equipment	Not Available
535	Superconducting Magnets And Superconducting Coils	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
540	X Ray Tubes	Electrical & Electronic Equipment	Not Available
550	Preparation Of Wort	Food, food processing & cookware	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
601	Lawn Mowers	Agriculture & land management	Not Available
621	Chutes And Slides	Recreation & sports surfaces	Not Available
622	Game Accessories	Recreation & sports surfaces	Not Available
624	Merry Go Rounds	Recreation & sports surfaces	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	74.7353
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	85.4006
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	141.841
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	275.431
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	370.874
Click to view 3D structure	Amine oxidase [flavin-containing] B	P19643	Rattus norvegicus	Predicted (SEA)	26.0016
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	297.695
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	89.7602
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	147.836
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	179.832
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	396.486
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	175.939
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	340.357
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 2	Q92630	Humans	Predicted (SEA)	205.133
Click to view 3D structure	Dual specificity protein kinase CLK1	P22518	Mus musculus	Predicted (SEA)	20.4743
Click to view 3D structure	Dual specificity protein kinase CLK3	O35492	Mus musculus	Predicted (SEA)	6.53933
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	105.719
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	636.184
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	316.613
Click to view 3D structure	Endothelin-1 receptor	P26684	Rattus norvegicus	Predicted (SEA)	62.1237
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 3	Q8K424	Mus musculus	Predicted (SEA)	50.9912
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	1190.08
Click to view 3D structure	Dual specificity protein kinase CLK4	O35493	Mus musculus	Predicted (SEA)	15.3363
Click to view 3D structure	Dual specificity protein kinase CLK2	O35491	Mus musculus	Predicted (SEA)	14.1686
Click to view 3D structure	Proteasome subunit beta	O96673	Trypanosoma cruzi	Predicted (SEA)	6.22794