EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90886279

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90886279


InChI Key	WBUQBWQWNDKJJR-UHFFFAOYSA-N
Smiles	N#CC=1C=CC(=CC1)C2=CC=C(OCC(C)CC)C=C2
InChI	InChI=1/C18H19NO/c1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16/h4-11,14H,3,13H2,1-2H3

InChI Key

WBUQBWQWNDKJJR-UHFFFAOYSA-N

Smiles

N#CC=1C=CC(=CC1)C2=CC=C(OCC(C)CC)C=C2

InChI

InChI=1/C18H19NO/c1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16/h4-11,14H,3,13H2,1-2H3

Property Name	Value
Molecular Formula	C18H19NO
Molecular Weight	265.15
AlogP	4.65
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	33.02
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H19NO

Molecular Weight

265.15

AlogP

4.65

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

33.02

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	58600-86-5
NORMAN SUSDAT
PubChem	94130

Resources

Reference

CAS NUMBER

58600-86-5

NORMAN SUSDAT

PubChem

94130

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

(+)-4'-(2-METHYLBUTOXY)[1,1'-BIPHENYL]-4-CARBONITRILE

Structure

Physicochemical Descriptors

Cross References