EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5D2B69OAPX
EPA CompTox	DTXSID4061545

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5D2B69OAPX

EPA CompTox

DTXSID4061545


InChI Key	FPQQSNUTBWFFLB-UHFFFAOYSA-N
Smiles	CC1=C(C(=CC=C1)C)NC(=O)CCl
InChI	InChI=1S/C10H12ClNO/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)

InChI Key

FPQQSNUTBWFFLB-UHFFFAOYSA-N

Smiles

CC1=C(C(=CC=C1)C)NC(=O)CCl

InChI

InChI=1S/C10H12ClNO/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)

Property Name	Value
Molecular Formula	C10H12Cl1N1O1
Molecular Weight	197.06
AlogP	3.13
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.59
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H12Cl1N1O1

Molecular Weight

197.06

AlogP

3.13

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.59

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	1131-01-7
NORMAN SUSDAT
FDA SRS	5D2B69OAPX
PubChem	70798
ChemSpider	63963.0

Resources

Reference

CAS NUMBER

1131-01-7

NORMAN SUSDAT

FDA SRS

5D2B69OAPX

PubChem

70798

ChemSpider

63963.0

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

ACETAMIDE, 2-CHLORO-N-(2,6-DIMETHYLPHENYL)-

Structure

Physicochemical Descriptors

Cross References