EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MZ3OYF5521
EPA CompTox	DTXSID40211552

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MZ3OYF5521

EPA CompTox

DTXSID40211552


InChI Key	PAPNRQCYSFBWDI-UHFFFAOYSA-N
Smiles	Cc1ccc(C)[nH]1
InChI	InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3

InChI Key

PAPNRQCYSFBWDI-UHFFFAOYSA-N

Smiles

Cc1ccc(C)[nH]1

InChI

InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3

Property Name	Value
Molecular Formula	C6H9N1
Molecular Weight	95.07
AlogP	1.63
Hydrogen Bond Donor	1.0
Polar Surface Area	15.79
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C6H9N1

Molecular Weight

95.07

AlogP

1.63

Hydrogen Bond Donor

1.0

Polar Surface Area

15.79

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	625-84-3
NORMAN SUSDAT
FDA SRS	MZ3OYF5521
PubChem	12265
ChemSpider	11762.0

Resources

Reference

CAS NUMBER

625-84-3

NORMAN SUSDAT

FDA SRS

MZ3OYF5521

PubChem

12265

ChemSpider

11762.0

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

2,5-DIMETHYLPYRROLE

Structure

Physicochemical Descriptors

Cross References