EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10379315

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10379315


InChI Key	RTGUEWMXSKEOOA-UHFFFAOYSA-N
Smiles	COC1=C(C(=C(C=C1)C(=O)N)Cl)OC
InChI	InChI=1S/C9H10ClNO3/c1-13-6-4-3-5(9(11)12)7(10)8(6)14-2/h3-4H,1-2H3,(H2,11,12)

InChI Key

RTGUEWMXSKEOOA-UHFFFAOYSA-N

Smiles

COC1=C(C(=C(C=C1)C(=O)N)Cl)OC

InChI

InChI=1S/C9H10ClNO3/c1-13-6-4-3-5(9(11)12)7(10)8(6)14-2/h3-4H,1-2H3,(H2,11,12)

Property Name	Value
Molecular Formula	C9H10Cl1N1O3
Molecular Weight	215.03
AlogP	2.24
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	62.54
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H10Cl1N1O3

Molecular Weight

215.03

AlogP

2.24

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

62.54

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	175136-02-4
NORMAN SUSDAT
PubChem	2774982
ChemSpider	2055356.0

Resources

Reference

CAS NUMBER

175136-02-4

NORMAN SUSDAT

PubChem

2774982

ChemSpider

2055356.0

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-CHLORO-3,4-DIMETHOXYBENZAMIDE

Structure

Physicochemical Descriptors

Cross References