EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	714I55QH9K
EPA CompTox	DTXSID6042072

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

714I55QH9K

EPA CompTox

DTXSID6042072


InChI Key	QBSJMKIUCUGGNG-UHFFFAOYSA-N
Smiles	CC(C)C1=CC=CC=C1OC(=O)NC
InChI	InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)

InChI Key

QBSJMKIUCUGGNG-UHFFFAOYSA-N

Smiles

CC(C)C1=CC=CC=C1OC(=O)NC

InChI

InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)

Property Name	Value
Molecular Formula	C11H15N1O2
Molecular Weight	193.11
AlogP	2.73
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	41.82
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H15N1O2

Molecular Weight

193.11

AlogP

2.73

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

41.82

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2631-40-5
NORMAN SUSDAT
FDA SRS	714I55QH9K
PubChem	17517
ChemSpider	16564.0

Resources

Reference

CAS NUMBER

2631-40-5

NORMAN SUSDAT

FDA SRS

714I55QH9K

PubChem

17517

ChemSpider

16564.0

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

ISOPROCARB

Structure

Physicochemical Descriptors

Cross References