EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9THP2V94FX
EPA CompTox	DTXSID4063585

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9THP2V94FX

EPA CompTox

DTXSID4063585


InChI Key	STTGYIUESPWXOW-UHFFFAOYSA-N
Smiles	Cc1nc2c3nc(C)cc(c4ccccc4)c3ccc2c(c1)c1ccccc1
InChI	InChI=1S/C26H20N2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17/h3-16H,1-2H3

InChI Key

STTGYIUESPWXOW-UHFFFAOYSA-N

Smiles

Cc1nc2c3nc(C)cc(c4ccccc4)c3ccc2c(c1)c1ccccc1

InChI

InChI=1S/C26H20N2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17/h3-16H,1-2H3

Property Name	Value
Molecular Formula	C26H20N2
Molecular Weight	360.16
AlogP	6.73
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	25.78
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C26H20N2

Molecular Weight

360.16

AlogP

6.73

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

25.78

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	4733-39-5
NORMAN SUSDAT
FDA SRS	9THP2V94FX
PubChem	65149
ChemSpider	58658.0

Resources

Reference

CAS NUMBER

4733-39-5

NORMAN SUSDAT

FDA SRS

9THP2V94FX

PubChem

65149

ChemSpider

58658.0

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...

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Last update: Monday, 3 November 2025

1,10-PHENANTHROLINE, 2,9-DIMETHYL-4,7-DIPHENYL-

Structure

Physicochemical Descriptors

Cross References