EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LUW9EO1681
EPA CompTox	DTXSID3040932

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LUW9EO1681

EPA CompTox

DTXSID3040932


InChI Key	YZVWKHVRBDQPMQ-UHFFFAOYSA-N
Smiles	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)N
InChI	InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2

InChI Key

YZVWKHVRBDQPMQ-UHFFFAOYSA-N

Smiles

C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)N

InChI

InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2

Property Name	Value
Molecular Formula	C16H11N1
Molecular Weight	217.09
AlogP	4.17
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	26.02
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H11N1

Molecular Weight

217.09

AlogP

4.17

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

26.02

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	1606-67-3
NORMAN SUSDAT
FDA SRS	LUW9EO1681
PubChem	15352
ChemSpider	14613.0

Resources

Reference

CAS NUMBER

1606-67-3

NORMAN SUSDAT

FDA SRS

LUW9EO1681

PubChem

15352

ChemSpider

14613.0

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-AMINOPYRENE

Structure

Physicochemical Descriptors

Cross References