EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2HC7YZY3MM
EPA CompTox	DTXSID40205895

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2HC7YZY3MM

EPA CompTox

DTXSID40205895


InChI Key	JQBUMIBAURQBNA-UHFFFAOYSA-N
Smiles	CCCCNC(=O)c1ccccc1O
InChI	InChI=1S/C11H15NO2/c1-2-3-8-12-11(14)9-6-4-5-7-10(9)13/h4-7,13H,2-3,8H2,1H3,(H,12,14)

InChI Key

JQBUMIBAURQBNA-UHFFFAOYSA-N

Smiles

CCCCNC(=O)c1ccccc1O

InChI

InChI=1S/C11H15NO2/c1-2-3-8-12-11(14)9-6-4-5-7-10(9)13/h4-7,13H,2-3,8H2,1H3,(H,12,14)

Property Name	Value
Molecular Formula	C11H15N1O2
Molecular Weight	193.11
AlogP	2.5
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	52.82
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H15N1O2

Molecular Weight

193.11

AlogP

2.5

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

52.82

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	57271-91-7
NORMAN SUSDAT
FDA SRS	2HC7YZY3MM
PubChem	93618
ChemSpider	39436.0

Resources

Reference

CAS NUMBER

57271-91-7

NORMAN SUSDAT

FDA SRS

2HC7YZY3MM

PubChem

93618

ChemSpider

39436.0

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

N-BUTYLSALICYLAMIDE

Structure

Physicochemical Descriptors

Cross References