EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FE82648Q6H
EPA CompTox	DTXSID80167281

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FE82648Q6H

EPA CompTox

DTXSID80167281


InChI Key	MRHLFZXYRABVOZ-UHFFFAOYSA-N
Smiles	OC(c1ccccc1)(c1ccccc1)c1ccncc1
InChI	InChI=1S/C18H15NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-14,20H

InChI Key

MRHLFZXYRABVOZ-UHFFFAOYSA-N

Smiles

OC(c1ccccc1)(c1ccccc1)c1ccncc1

InChI

InChI=1S/C18H15NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-14,20H

Property Name	Value
Molecular Formula	C18H15N1O1
Molecular Weight	261.12
AlogP	3.37
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	33.12
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H15N1O1

Molecular Weight

261.12

AlogP

3.37

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

33.12

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	1620-30-0
NORMAN SUSDAT
FDA SRS	FE82648Q6H
PubChem	74177
ChemSpider	66786.0

Resources

Reference

CAS NUMBER

1620-30-0

NORMAN SUSDAT

FDA SRS

FE82648Q6H

PubChem

74177

ChemSpider

66786.0

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

ALPHA-(4-PYRIDYL)BENZHYDRYL ALCOHOL

Structure

Physicochemical Descriptors

Cross References