EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S640XWL10H
EPA CompTox	DTXSID0021963

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S640XWL10H

EPA CompTox

DTXSID0021963


InChI Key	MNFZZNNFORDXSV-UHFFFAOYSA-N
Smiles	CCN(CC)c1ccc(C=O)cc1
InChI	InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3

InChI Key

MNFZZNNFORDXSV-UHFFFAOYSA-N

Smiles

CCN(CC)c1ccc(C=O)cc1

InChI

InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C11H15N1O1
Molecular Weight	177.12
AlogP	2.35
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	20.31
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H15N1O1

Molecular Weight

177.12

AlogP

2.35

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

20.31

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	120-21-8
NORMAN SUSDAT
FDA SRS	S640XWL10H
PubChem	67114
ChemSpider	60462.0

Resources

Reference

CAS NUMBER

120-21-8

NORMAN SUSDAT

FDA SRS

S640XWL10H

PubChem

67114

ChemSpider

60462.0

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-(DIETHYLAMINO)BENZALDEHYDE

Structure

Physicochemical Descriptors

Cross References