EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M4GA1B83X0
EPA CompTox	DTXSID3063120

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M4GA1B83X0

EPA CompTox

DTXSID3063120


InChI Key	WQEGHHLKDKIWKM-UHFFFAOYSA-N
Smiles	CCCCc1ccc(N)c(N)c1
InChI	InChI=1S/C10H16N2/c1-2-3-4-8-5-6-9(11)10(12)7-8/h5-7H,2-4,11-12H2,1H3

InChI Key

WQEGHHLKDKIWKM-UHFFFAOYSA-N

Smiles

CCCCc1ccc(N)c(N)c1

InChI

InChI=1S/C10H16N2/c1-2-3-4-8-5-6-9(11)10(12)7-8/h5-7H,2-4,11-12H2,1H3

Property Name	Value
Molecular Formula	C10H16N2
Molecular Weight	164.13
AlogP	2.19
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	52.04
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H16N2

Molecular Weight

164.13

AlogP

2.19

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

52.04

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	3663-23-8
NORMAN SUSDAT
FDA SRS	M4GA1B83X0
PubChem	19313
ChemSpider	18222.0

Resources

Reference

CAS NUMBER

3663-23-8

NORMAN SUSDAT

FDA SRS

M4GA1B83X0

PubChem

19313

ChemSpider

18222.0

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-BENZENEDIAMINE, 4-BUTYL-

Structure

Physicochemical Descriptors

Cross References