EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H529KF3HCS
EPA CompTox	DTXSID1064459

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H529KF3HCS

EPA CompTox

DTXSID1064459


InChI Key	FRCVOKAWJJIJHQ-UHFFFAOYSA-N
Smiles	CN(C)CCNc1ccccc1
InChI	InChI=1S/C10H16N2/c1-12(2)9-8-11-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3

InChI Key

FRCVOKAWJJIJHQ-UHFFFAOYSA-N

Smiles

CN(C)CCNc1ccccc1

InChI

InChI=1S/C10H16N2/c1-12(2)9-8-11-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3

Property Name	Value
Molecular Formula	C10H16N2
Molecular Weight	164.13
AlogP	1.66
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	15.27
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H16N2

Molecular Weight

164.13

AlogP

1.66

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

15.27

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	6711-46-2
NORMAN SUSDAT
FDA SRS	H529KF3HCS
PubChem	81206
ChemSpider	73264.0

Resources

Reference

CAS NUMBER

6711-46-2

NORMAN SUSDAT

FDA SRS

H529KF3HCS

PubChem

81206

ChemSpider

73264.0

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

1,2-ETHANEDIAMINE, N,N-DIMETHYL-N'-PHENYL-

Structure

Physicochemical Descriptors

Cross References