EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LN6MQU5K4D
EPA CompTox	DTXSID10883321

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LN6MQU5K4D

EPA CompTox

DTXSID10883321


InChI Key	QWXDVWSEUJXVIK-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=C(N)C2C(=O)C=3C(N)=CC=CC13
InChI	InChI=1/C14H10N2O2/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6H,15-16H2

InChI Key

QWXDVWSEUJXVIK-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=C(N)C2C(=O)C=3C(N)=CC=CC13

InChI

InChI=1/C14H10N2O2/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6H,15-16H2

Property Name	Value
Molecular Formula	C14H10N2O2
Molecular Weight	238.07
AlogP	1.63
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	86.18
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H10N2O2

Molecular Weight

238.07

AlogP

1.63

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

86.18

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	129-42-0
NORMAN SUSDAT
FDA SRS	LN6MQU5K4D
PubChem	8511

Resources

Reference

CAS NUMBER

129-42-0

NORMAN SUSDAT

FDA SRS

LN6MQU5K4D

PubChem

8511

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

1,8-DIAMINOANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References