EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7DV6W9B4Y3
EPA CompTox	DTXSID5066748

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7DV6W9B4Y3

EPA CompTox

DTXSID5066748


InChI Key	NEHVFMRVVFBITB-UHFFFAOYSA-N
Smiles	CC(=O)CC(=O)Nc1cc(O)ccc1
InChI	InChI=1S/C10H11NO3/c1-7(12)5-10(14)11-8-3-2-4-9(13)6-8/h2-4,6,13H,5H2,1H3,(H,11,14)

InChI Key

NEHVFMRVVFBITB-UHFFFAOYSA-N

Smiles

CC(=O)CC(=O)Nc1cc(O)ccc1

InChI

InChI=1S/C10H11NO3/c1-7(12)5-10(14)11-8-3-2-4-9(13)6-8/h2-4,6,13H,5H2,1H3,(H,11,14)

Property Name	Value
Molecular Formula	C10H11N1O3
Molecular Weight	193.07
AlogP	1.96
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	69.89
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H11N1O3

Molecular Weight

193.07

AlogP

1.96

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

69.89

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	22016-03-1
NORMAN SUSDAT
FDA SRS	7DV6W9B4Y3
PubChem	89150
ChemSpider	13221238.0

Resources

Reference

CAS NUMBER

22016-03-1

NORMAN SUSDAT

FDA SRS

7DV6W9B4Y3

PubChem

89150

ChemSpider

13221238.0

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

BUTANAMIDE, N-(3-HYDROXYPHENYL)-3-OXO-

Structure

Physicochemical Descriptors

Cross References