EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EJ443MI6K2
EPA CompTox	DTXSID201019787

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EJ443MI6K2

EPA CompTox

DTXSID201019787


InChI Key	AYCBWOMKZDMMQR-UHFFFAOYSA-N
Smiles	CC(=O)c2cccn2Cc1ccco1
InChI	InChI=1S/C11H11NO2/c1-9(13)11-5-2-6-12(11)8-10-4-3-7-14-10/h2-7H,8H2,1H3

InChI Key

AYCBWOMKZDMMQR-UHFFFAOYSA-N

Smiles

CC(=O)c2cccn2Cc1ccco1

InChI

InChI=1S/C11H11NO2/c1-9(13)11-5-2-6-12(11)8-10-4-3-7-14-10/h2-7H,8H2,1H3

Property Name	Value
Molecular Formula	C11H11N1O2
Molecular Weight	189.08
AlogP	2.33
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	35.14
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H11N1O2

Molecular Weight

189.08

AlogP

2.33

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

35.14

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	13678-73-4
NORMAN SUSDAT
FDA SRS	EJ443MI6K2

Resources

Reference

CAS NUMBER

13678-73-4

NORMAN SUSDAT

FDA SRS

EJ443MI6K2

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-ACETYL-1-FURFURYLPYRROLE

Structure

Physicochemical Descriptors

Cross References