EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40433914

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40433914


InChI Key	QTWPXDHMBKIWDK-UHFFFAOYSA-N
Smiles	CCCCCCN1C=CC(=C1)C(=O)C2=CC=CC3=CC=CC=C32
InChI	InChI=1S/C21H23NO/c1-2-3-4-7-14-22-15-13-18(16-22)21(23)20-12-8-10-17-9-5-6-11-19(17)20/h5-6,8-13,15-16H,2-4,7,14H2,1H3

InChI Key

QTWPXDHMBKIWDK-UHFFFAOYSA-N

Smiles

CCCCCCN1C=CC(=C1)C(=O)C2=CC=CC3=CC=CC=C32

InChI

InChI=1S/C21H23NO/c1-2-3-4-7-14-22-15-13-18(16-22)21(23)20-12-8-10-17-9-5-6-11-19(17)20/h5-6,8-13,15-16H,2-4,7,14H2,1H3

Property Name	Value
Molecular Formula	C21H23N1O1
Molecular Weight	305.18
AlogP	5.45
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	22.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H23N1O1

Molecular Weight

305.18

AlogP

5.45

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

22.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	162934-74-9
NORMAN SUSDAT
PubChem	9995276
ChemSpider	8170857.0

Resources

Reference

CAS NUMBER

162934-74-9

NORMAN SUSDAT

PubChem

9995276

ChemSpider

8170857.0

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-HEXYL-1H-PYRROL-3-YL)(NAPHTHALEN-1-YL)METHANONE

Structure

Physicochemical Descriptors

Cross References