EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40184358

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40184358


InChI Key	BLYOXQBERINFDU-UHFFFAOYSA-N
Smiles	c4cc2ccc1ccc(N)c3c1c2c(cc3)c4N
InChI	InChI=1S/C16H12N2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H,17-18H2

InChI Key

BLYOXQBERINFDU-UHFFFAOYSA-N

Smiles

c4cc2ccc1ccc(N)c3c1c2c(cc3)c4N

InChI

InChI=1S/C16H12N2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H,17-18H2

Property Name	Value
Molecular Formula	C16H12N2
Molecular Weight	232.1
AlogP	3.75
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	52.04
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H12N2

Molecular Weight

232.1

AlogP

3.75

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

52.04

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	30269-04-6
NORMAN SUSDAT
PubChem	169139
ChemSpider	147933.0

Resources

Reference

CAS NUMBER

30269-04-6

NORMAN SUSDAT

PubChem

169139

ChemSpider

147933.0

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

1,8-PYRENEDIAMINE

Structure

Physicochemical Descriptors

Cross References