EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80181528

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80181528


InChI Key	WBAGVPNSMZETHA-UHFFFAOYSA-N
Smiles	O=C(N1C=CC(C=C1)c1c[nH]c2c1cccc2)c1ccccc1
InChI	InChI=1S/C20H16N2O/c23-20(16-6-2-1-3-7-16)22-12-10-15(11-13-22)18-14-21-19-9-5-4-8-17(18)19/h1-15,21H

InChI Key

WBAGVPNSMZETHA-UHFFFAOYSA-N

Smiles

O=C(N1C=CC(C=C1)c1c[nH]c2c1cccc2)c1ccccc1

InChI

InChI=1S/C20H16N2O/c23-20(16-6-2-1-3-7-16)22-12-10-15(11-13-22)18-14-21-19-9-5-4-8-17(18)19/h1-15,21H

Property Name	Value
Molecular Formula	C20H16N2O1
Molecular Weight	300.13
AlogP	4.43
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	36.1
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H16N2O1

Molecular Weight

300.13

AlogP

4.43

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

36.1

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	27058-18-0
NORMAN SUSDAT
PubChem	942836
ChemSpider	820260.0

Resources

Reference

CAS NUMBER

27058-18-0

NORMAN SUSDAT

PubChem

942836

ChemSpider

820260.0

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-BENZOYL-1,4-DIHYDRO-4-(1H-INDOL-3-YL)PYRIDINE

Structure

Physicochemical Descriptors

Cross References