EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50893328

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50893328


InChI Key	VNRFDZGJCSCHFU-UHFFFAOYSA-N
Smiles	CNCCCC(C#N)(C(C)C)c1ccc(O)c(OC)c1
InChI	InChI=1S/C16H24N2O2/c1-12(2)16(11-17,8-5-9-18-3)13-6-7-14(19)15(10-13)20-4/h6-7,10,12,18-19H,5,8-9H2,1-4H3

InChI Key

VNRFDZGJCSCHFU-UHFFFAOYSA-N

Smiles

CNCCCC(C#N)(C(C)C)c1ccc(O)c(OC)c1

InChI

InChI=1S/C16H24N2O2/c1-12(2)16(11-17,8-5-9-18-3)13-6-7-14(19)15(10-13)20-4/h6-7,10,12,18-19H,5,8-9H2,1-4H3

Property Name	Value
Molecular Formula	C16H24N2O2
Molecular Weight	276.18
AlogP	2.82
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	65.28
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H24N2O2

Molecular Weight

276.18

AlogP

2.82

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

65.28

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	71539-08-7
NORMAN SUSDAT
PubChem	10016311
ChemSpider	8191884.0

Resources

Reference

CAS NUMBER

71539-08-7

NORMAN SUSDAT

PubChem

10016311

ChemSpider

8191884.0

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

2-(4-HYDROXY-3-METHOXYPHENYL)-5-(METHYLAMINO)-2-(PROPAN-2-YL)PENTANENITRILE

Structure

Physicochemical Descriptors

Cross References