EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	47E542OB76
EPA CompTox	DTXSID5041304

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

47E542OB76

EPA CompTox

DTXSID5041304


InChI Key	QVTINYNCTADMES-UHFFFAOYNA-N
Smiles	CC(Oc1cccc(Cl)c1)C(=O)N
InChI	InChI=1S/C9H10ClNO2/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H2,11,12)/t6-/m0/s1

InChI Key

QVTINYNCTADMES-UHFFFAOYNA-N

Smiles

CC(Oc1cccc(Cl)c1)C(=O)N

InChI

InChI=1S/C9H10ClNO2/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H2,11,12)/t6-/m0/s1

Property Name	Value
Molecular Formula	C9H10Cl1N1O2
Molecular Weight	199.04
AlogP	2.64
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	53.31
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H10Cl1N1O2

Molecular Weight

199.04

AlogP

2.64

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

53.31

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5825-87-6
NORMAN SUSDAT
FDA SRS	47E542OB76
ChemSpider	20747.0

Resources

Reference

CAS NUMBER

5825-87-6

NORMAN SUSDAT

FDA SRS

47E542OB76

ChemSpider

20747.0

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...

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Last update: Monday, 3 November 2025

2-(3-CHLOROPHENOXY)PROPIONAMIDE

Structure

Physicochemical Descriptors

Cross References