EcoDrugPlus


Synonyms	NSC-8401 Piperonyl butoxide Piperonyl butoxide technical
Status
Molecule Category	Free-form
UNII	LWK91TU9AH
EPA CompTox	DTXSID1021166

Synonyms

NSC-8401

Piperonyl butoxide

Piperonyl butoxide technical

Status

Molecule Category

Free-form

UNII

LWK91TU9AH

EPA CompTox

DTXSID1021166


InChI Key	FIPWRIJSWJWJAI-UHFFFAOYSA-N
Smiles	CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
InChI	InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3

InChI Key

FIPWRIJSWJWJAI-UHFFFAOYSA-N

Smiles

CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2

InChI

InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3

Property Name	Value
Molecular Formula	C19H30O5
Molecular Weight	338.44
AlogP	3.72
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	13.0
Polar Surface Area	46.15
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H30O5

Molecular Weight

338.44

AlogP

3.72

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

13.0

Polar Surface Area

46.15

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

24.0

Mechanism of Action	Action	Reference
Cytochrome P450 inhibitor	INHIBITOR	PubMed

Mechanism of Action

Action

Reference

Cytochrome P450 inhibitor

INHIBITOR

PubMed

Resources	Reference
ChEBI	32687
ChEMBL	CHEMBL1201131
DrugBank	DB09350
DrugCentral	4276
FDA SRS	LWK91TU9AH
KEGG	C18880
PubChem	5794
SureChEMBL	SCHEMBL5490
ZINC	ZINC000003875342

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

KEGG

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PIPERONYL BUTOXIDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References