EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90464733

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90464733


InChI Key	JDVMJFIBTWIYJX-UHFFFAOYSA-N
Smiles	Oc1c(O)c2cccnc2c2ncccc12
InChI	InChI=1S/C12H8N2O2/c15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10/h1-6,15-16H

InChI Key

JDVMJFIBTWIYJX-UHFFFAOYSA-N

Smiles

Oc1c(O)c2cccnc2c2ncccc12

InChI

InChI=1S/C12H8N2O2/c15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10/h1-6,15-16H

Property Name	Value
Molecular Formula	C12H8N2O2
Molecular Weight	212.06
AlogP	2.19
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	66.24
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H8N2O2

Molecular Weight

212.06

AlogP

2.19

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

66.24

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	54258-43-4
NORMAN SUSDAT
ChemSpider	9576484.0

Resources

Reference

CAS NUMBER

54258-43-4

NORMAN SUSDAT

ChemSpider

9576484.0

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

1,10-PHENANTHROLINE-5,6-DIOL

Structure

Physicochemical Descriptors

Cross References