EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F6UA9CWA0G
EPA CompTox	DTXSID30213186

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F6UA9CWA0G

EPA CompTox

DTXSID30213186


InChI Key	DSEQJUPGRWESKP-UHFFFAOYSA-N
Smiles	CC(=O)Nc1c(O)ccc(C)c1
InChI	InChI=1S/C9H11NO2/c1-6-3-4-9(12)8(5-6)10-7(2)11/h3-5,12H,1-2H3,(H,10,11)

InChI Key

DSEQJUPGRWESKP-UHFFFAOYSA-N

Smiles

CC(=O)Nc1c(O)ccc(C)c1

InChI

InChI=1S/C9H11NO2/c1-6-3-4-9(12)8(5-6)10-7(2)11/h3-5,12H,1-2H3,(H,10,11)

Property Name	Value
Molecular Formula	C9H11N1O2
Molecular Weight	165.08
AlogP	2.31
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	52.82
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H11N1O2

Molecular Weight

165.08

AlogP

2.31

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

52.82

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	6375-17-3
NORMAN SUSDAT
FDA SRS	F6UA9CWA0G
PubChem	292583
ChemSpider	258186.0

Resources

Reference

CAS NUMBER

6375-17-3

NORMAN SUSDAT

FDA SRS

F6UA9CWA0G

PubChem

292583

ChemSpider

258186.0

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

2-ACETAMIDO-4-CRESOL

Structure

Physicochemical Descriptors

Cross References