EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JN6NK7K14F
EPA CompTox	DTXSID1041390

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JN6NK7K14F

EPA CompTox

DTXSID1041390


InChI Key	OBLNWSCLAYSJJR-UHFFFAOYSA-N
Smiles	NC1=C(Cl)C(=O)c2ccccc2C1=O
InChI	InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2

InChI Key

OBLNWSCLAYSJJR-UHFFFAOYSA-N

Smiles

NC1=C(Cl)C(=O)c2ccccc2C1=O

InChI

InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2

Property Name	Value
Molecular Formula	C10H6Cl1N1O2
Molecular Weight	207.01
AlogP	1.47
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	60.16
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H6Cl1N1O2

Molecular Weight

207.01

AlogP

1.47

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

60.16

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2797-51-5
NORMAN SUSDAT
FDA SRS	JN6NK7K14F
PubChem	17748
ChemSpider	16770.0

Resources

Reference

CAS NUMBER

2797-51-5

NORMAN SUSDAT

FDA SRS

JN6NK7K14F

PubChem

17748

ChemSpider

16770.0

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-AMINO-3-CHLORO-1,4-NAPHTHOQUINONE

Structure

Physicochemical Descriptors

Cross References