EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AQ4BKG5JMP
EPA CompTox	DTXSID8071568

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AQ4BKG5JMP

EPA CompTox

DTXSID8071568


InChI Key	CFMNTNDYLXCBPP-UHFFFAOYSA-N
Smiles	COC(COc1cc2c(cccc2)cc1)OC
InChI	InChI=1S/C14H16O3/c1-15-14(16-2)10-17-13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14H,10H2,1-2H3

InChI Key

CFMNTNDYLXCBPP-UHFFFAOYSA-N

Smiles

COC(COc1cc2c(cccc2)cc1)OC

InChI

InChI=1S/C14H16O3/c1-15-14(16-2)10-17-13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14H,10H2,1-2H3

Property Name	Value
Molecular Formula	C14H16O3
Molecular Weight	232.11
AlogP	2.84
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	27.69
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H16O3

Molecular Weight

232.11

AlogP

2.84

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

27.69

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	68480-07-9
NORMAN SUSDAT
FDA SRS	AQ4BKG5JMP
PubChem	110366
ChemSpider	95407.0

Resources

Reference

CAS NUMBER

68480-07-9

NORMAN SUSDAT

FDA SRS

AQ4BKG5JMP

PubChem

110366

ChemSpider

95407.0

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

NAPHTHALENE, 2-(2,2-DIMETHOXYETHOXY)-

Structure

Physicochemical Descriptors

Cross References