EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L7GLC7F3XR
EPA CompTox	DTXSID70190245

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L7GLC7F3XR

EPA CompTox

DTXSID70190245


InChI Key	HGVLJGHVYCBNBB-UHFFFAOYSA-N
Smiles	c1ccc(cc1)C(c1ccccc1)c1cccnc1
InChI	InChI=1S/C18H15N/c1-3-8-15(9-4-1)18(16-10-5-2-6-11-16)17-12-7-13-19-14-17/h1-14,18H

InChI Key

HGVLJGHVYCBNBB-UHFFFAOYSA-N

Smiles

c1ccc(cc1)C(c1ccccc1)c1cccnc1

InChI

InChI=1S/C18H15N/c1-3-8-15(9-4-1)18(16-10-5-2-6-11-16)17-12-7-13-19-14-17/h1-14,18H

Property Name	Value
Molecular Formula	C18H15N1
Molecular Weight	245.12
AlogP	4.26
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	12.89
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C18H15N1

Molecular Weight

245.12

AlogP

4.26

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

12.89

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	3678-71-5
NORMAN SUSDAT
FDA SRS	L7GLC7F3XR
PubChem	77251
ChemSpider	69676.0

Resources

Reference

CAS NUMBER

3678-71-5

NORMAN SUSDAT

FDA SRS

L7GLC7F3XR

PubChem

77251

ChemSpider

69676.0

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

3-BENZHYDRYLPYRIDINE

Structure

Physicochemical Descriptors

Cross References