EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JXM24KRD95
EPA CompTox	DTXSID10151658

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JXM24KRD95

EPA CompTox

DTXSID10151658


InChI Key	CNWWMJSRHGXXAX-UHFFFAOYSA-N
Smiles	Nc1c(O)cc2C(=O)c3c(cccc3)C(=O)c2c1
InChI	InChI=1S/C14H9NO3/c15-11-5-9-10(6-12(11)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6,16H,15H2

InChI Key

CNWWMJSRHGXXAX-UHFFFAOYSA-N

Smiles

Nc1c(O)cc2C(=O)c3c(cccc3)C(=O)c2c1

InChI

InChI=1S/C14H9NO3/c15-11-5-9-10(6-12(11)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6,16H,15H2

Property Name	Value
Molecular Formula	C14H9N1O3
Molecular Weight	239.06
AlogP	1.75
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	80.39
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H9N1O3

Molecular Weight

239.06

AlogP

1.75

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

80.39

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	117-77-1
NORMAN SUSDAT
FDA SRS	JXM24KRD95
PubChem	67029
ChemSpider	60381.0

Resources

Reference

CAS NUMBER

117-77-1

NORMAN SUSDAT

FDA SRS

JXM24KRD95

PubChem

67029

ChemSpider

60381.0

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-HYDROXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References