EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BBY6FVJ9SK
EPA CompTox	DTXSID50186989

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BBY6FVJ9SK

EPA CompTox

DTXSID50186989


InChI Key	SIXINSDWVSIFEY-UHFFFAOYSA-N
Smiles	COC(=O)Cc1ccc(n1C)C(=O)c1ccc(C)cc1
InChI	InChI=1S/C16H17NO3/c1-11-4-6-12(7-5-11)16(19)14-9-8-13(17(14)2)10-15(18)20-3/h4-9H,10H2,1-3H3

InChI Key

SIXINSDWVSIFEY-UHFFFAOYSA-N

Smiles

COC(=O)Cc1ccc(n1C)C(=O)c1ccc(C)cc1

InChI

InChI=1S/C16H17NO3/c1-11-4-6-12(7-5-11)16(19)14-9-8-13(17(14)2)10-15(18)20-3/h4-9H,10H2,1-3H3

Property Name	Value
Molecular Formula	C16H17N1O3
Molecular Weight	271.12
AlogP	2.28
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	48.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H17N1O3

Molecular Weight

271.12

AlogP

2.28

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

48.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	33369-52-7
NORMAN SUSDAT
FDA SRS	BBY6FVJ9SK
PubChem	118468
ChemSpider	105887.0

Resources

Reference

CAS NUMBER

33369-52-7

NORMAN SUSDAT

FDA SRS

BBY6FVJ9SK

PubChem

118468

ChemSpider

105887.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

METHYL 1-METHYL-5-(4-METHYLBENZOYL)-1H-PYRROLE-2-ACETATE

Structure

Physicochemical Descriptors

Cross References