EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CQM8CL5G5J
EPA CompTox	DTXSID30201508

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CQM8CL5G5J

EPA CompTox

DTXSID30201508


InChI Key	VPRFQZSTJXHBHL-UHFFFAOYSA-N
Smiles	Nc1c2ccccc2c2ccccc2c1N
InChI	InChI=1S/C14H12N2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H,15-16H2

InChI Key

VPRFQZSTJXHBHL-UHFFFAOYSA-N

Smiles

Nc1c2ccccc2c2ccccc2c1N

InChI

InChI=1S/C14H12N2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H,15-16H2

Property Name	Value
Molecular Formula	C14H12N2
Molecular Weight	208.1
AlogP	3.16
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	52.04
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H12N2

Molecular Weight

208.1

AlogP

3.16

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

52.04

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	53348-04-2
NORMAN SUSDAT
FDA SRS	CQM8CL5G5J
PubChem	96564
ChemSpider	87178.0

Resources

Reference

CAS NUMBER

53348-04-2

NORMAN SUSDAT

FDA SRS

CQM8CL5G5J

PubChem

96564

ChemSpider

87178.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

9,10-PHENANTHRENEDIAMINE

Structure

Physicochemical Descriptors

Cross References