EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6HJ6V3KP7Q
EPA CompTox	DTXSID90184585

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6HJ6V3KP7Q

EPA CompTox

DTXSID90184585


InChI Key	ACQXHCHKMFYDPM-UHFFFAOYSA-N
Smiles	Cc1nc(Cl)c(cc1)C(=O)[O-]
InChI	InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)

InChI Key

ACQXHCHKMFYDPM-UHFFFAOYSA-N

Smiles

Cc1nc(Cl)c(cc1)C(=O)[O-]

InChI

InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C7H6Cl1N1O2
Molecular Weight	171.01
AlogP	1.74
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	50.19
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H6Cl1N1O2

Molecular Weight

171.01

AlogP

1.74

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

50.19

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	30529-70-5
NORMAN SUSDAT
FDA SRS	6HJ6V3KP7Q
PubChem	121724
ChemSpider	70382.0

Resources

Reference

CAS NUMBER

30529-70-5

NORMAN SUSDAT

FDA SRS

6HJ6V3KP7Q

PubChem

121724

ChemSpider

70382.0

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-CHLORO-6-METHYLNICOTINIC ACID

Structure

Physicochemical Descriptors

Cross References