EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MM8324KE8V
EPA CompTox	DTXSID7022259

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MM8324KE8V

EPA CompTox

DTXSID7022259


InChI Key	HVAAHUDGWQAAOJ-UHFFFAOYSA-N
Smiles	CCNCC1=CC=CC=C1
InChI	InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3

InChI Key

HVAAHUDGWQAAOJ-UHFFFAOYSA-N

Smiles

CCNCC1=CC=CC=C1

InChI

InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3

Property Name	Value
Molecular Formula	C9H13N1
Molecular Weight	135.1
AlogP	1.8
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	12.03
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H13N1

Molecular Weight

135.1

AlogP

1.8

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

12.03

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	14321-27-8
NORMAN SUSDAT
FDA SRS	MM8324KE8V
PubChem	84352
ChemSpider	76094.0

Resources

Reference

CAS NUMBER

14321-27-8

NORMAN SUSDAT

FDA SRS

MM8324KE8V

PubChem

84352

ChemSpider

76094.0

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

N-ETHYLBENZYLAMINE

Structure

Physicochemical Descriptors

Cross References