EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	962V9MJ0D3
EPA CompTox	DTXSID90235208

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

962V9MJ0D3

EPA CompTox

DTXSID90235208


InChI Key	YTXHHNWAQVDITA-UHFFFAOYSA-N
Smiles	COc1cc(N)c(Cl)cc1Nc1ncccc1
InChI	InChI=1S/C12H12ClN3O/c1-17-11-7-9(14)8(13)6-10(11)16-12-4-2-3-5-15-12/h2-7H,14H2,1H3,(H,15,16)

InChI Key

YTXHHNWAQVDITA-UHFFFAOYSA-N

Smiles

COc1cc(N)c(Cl)cc1Nc1ncccc1

InChI

InChI=1S/C12H12ClN3O/c1-17-11-7-9(14)8(13)6-10(11)16-12-4-2-3-5-15-12/h2-7H,14H2,1H3,(H,15,16)

Property Name	Value
Molecular Formula	C12H12Cl1N3O1
Molecular Weight	249.07
AlogP	3.07
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	60.17
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H12Cl1N3O1

Molecular Weight

249.07

AlogP

3.07

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

60.17

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	85896-07-7
NORMAN SUSDAT
FDA SRS	962V9MJ0D3
PubChem	3021029
ChemSpider	2287759.0

Resources

Reference

CAS NUMBER

85896-07-7

NORMAN SUSDAT

FDA SRS

962V9MJ0D3

PubChem

3021029

ChemSpider

2287759.0

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-5-METHOXY-4-(2-PYRIDYLAMINO)ANILINE

Structure

Physicochemical Descriptors

Cross References