EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4H76K4T6QB
EPA CompTox	DTXSID40199942

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4H76K4T6QB

EPA CompTox

DTXSID40199942


InChI Key	DATXHLPRESKQJK-UHFFFAOYSA-N
Smiles	O=Cc1ccc(cc1)N1CCCC1
InChI	InChI=1S/C11H13NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h3-6,9H,1-2,7-8H2

InChI Key

DATXHLPRESKQJK-UHFFFAOYSA-N

Smiles

O=Cc1ccc(cc1)N1CCCC1

InChI

InChI=1S/C11H13NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h3-6,9H,1-2,7-8H2

Property Name	Value
Molecular Formula	C11H13N1O1
Molecular Weight	175.1
AlogP	2.1
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	20.31
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H13N1O1

Molecular Weight

175.1

AlogP

2.1

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

20.31

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	51980-54-2
NORMAN SUSDAT
FDA SRS	4H76K4T6QB
PubChem	104037
ChemSpider	93925.0

Resources

Reference

CAS NUMBER

51980-54-2

NORMAN SUSDAT

FDA SRS

4H76K4T6QB

PubChem

104037

ChemSpider

93925.0

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

4-(1-PYRROLIDINYL)BENZALDEHYDE

Structure

Physicochemical Descriptors

Cross References