EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	328H90HNX4
EPA CompTox	DTXSID2068505

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

328H90HNX4

EPA CompTox

DTXSID2068505


InChI Key	OORBYQVSQSXKRG-UHFFFAOYSA-N
Smiles	CCOC(=O)Cc1cccn1C
InChI	InChI=1S/C9H13NO2/c1-3-12-9(11)7-8-5-4-6-10(8)2/h4-6H,3,7H2,1-2H3

InChI Key

OORBYQVSQSXKRG-UHFFFAOYSA-N

Smiles

CCOC(=O)Cc1cccn1C

InChI

InChI=1S/C9H13NO2/c1-3-12-9(11)7-8-5-4-6-10(8)2/h4-6H,3,7H2,1-2H3

Property Name	Value
Molecular Formula	C9H13N1O2
Molecular Weight	167.09
AlogP	1.13
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	31.23
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H13N1O2

Molecular Weight

167.09

AlogP

1.13

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

31.23

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	49669-45-6
NORMAN SUSDAT
FDA SRS	328H90HNX4
PubChem	97469
ChemSpider	87976.0

Resources

Reference

CAS NUMBER

49669-45-6

NORMAN SUSDAT

FDA SRS

328H90HNX4

PubChem

97469

ChemSpider

87976.0

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

1H-PYRROLE-2-ACETIC ACID, 1-METHYL-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References