EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4071471

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4071471


InChI Key	LHIVWGDROKTSST-UHFFFAOYSA-N
Smiles	N#CCCOCCN(CCOCCC#N)c1ccccc1
InChI	InChI=1S/C16H21N3O2/c17-8-4-12-20-14-10-19(11-15-21-13-5-9-18)16-6-2-1-3-7-16/h1-3,6-7H,4-5,10-15H2

InChI Key

LHIVWGDROKTSST-UHFFFAOYSA-N

Smiles

N#CCCOCCN(CCOCCC#N)c1ccccc1

InChI

InChI=1S/C16H21N3O2/c17-8-4-12-20-14-10-19(11-15-21-13-5-9-18)16-6-2-1-3-7-16/h1-3,6-7H,4-5,10-15H2

Property Name	Value
Molecular Formula	C16H21N3O2
Molecular Weight	287.16
AlogP	2.35
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	11.0
Polar Surface Area	69.28
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H21N3O2

Molecular Weight

287.16

AlogP

2.35

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

11.0

Polar Surface Area

69.28

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	68391-48-0
NORMAN SUSDAT
PubChem	110113
ChemSpider	98886.0

Resources

Reference

CAS NUMBER

68391-48-0

NORMAN SUSDAT

PubChem

110113

ChemSpider

98886.0

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...

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Last update: Monday, 3 November 2025

PROPANENITRILE, 3,3'-[(PHENYLIMINO)BIS(2,1-ETHANEDIYLOXY)]BIS-

Structure

Physicochemical Descriptors

Cross References