EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KX47O2O15C
EPA CompTox	DTXSID1051484

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KX47O2O15C

EPA CompTox

DTXSID1051484


InChI Key	XOHIHZHSDMWWMS-UHFFFAOYSA-N
Smiles	CC(C)COc1ccc2ccccc2c1
InChI	InChI=1S/C14H16O/c1-11(2)10-15-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,10H2,1-2H3

InChI Key

XOHIHZHSDMWWMS-UHFFFAOYSA-N

Smiles

CC(C)COc1ccc2ccccc2c1

InChI

InChI=1S/C14H16O/c1-11(2)10-15-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,10H2,1-2H3

Property Name	Value
Molecular Formula	C14H16O1
Molecular Weight	200.12
AlogP	3.87
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	9.23
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H16O1

Molecular Weight

200.12

AlogP

3.87

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

9.23

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	2173-57-1
NORMAN SUSDAT
FDA SRS	KX47O2O15C
PubChem	16582
ChemSpider	15722.0

Resources

Reference

CAS NUMBER

2173-57-1

NORMAN SUSDAT

FDA SRS

KX47O2O15C

PubChem

16582

ChemSpider

15722.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ISOBUTYL 2-NAPHTHYL ETHER

Structure

Physicochemical Descriptors

Cross References