EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	904J2QU52P
EPA CompTox	DTXSID7042194

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

904J2QU52P

EPA CompTox

DTXSID7042194


InChI Key	TXOHWLOHKUPUKO-UHFFFAOYSA-N
Smiles	CC(c1ccccc1)c1cccc2CCCCc12
InChI	InChI=1S/C18H20/c1-14(15-8-3-2-4-9-15)17-13-7-11-16-10-5-6-12-18(16)17/h2-4,7-9,11,13-14H,5-6,10,12H2,1H3

InChI Key

TXOHWLOHKUPUKO-UHFFFAOYSA-N

Smiles

CC(c1ccccc1)c1cccc2CCCCc12

InChI

InChI=1S/C18H20/c1-14(15-8-3-2-4-9-15)17-13-7-11-16-10-5-6-12-18(16)17/h2-4,7-9,11,13-14H,5-6,10,12H2,1H3

Property Name	Value
Molecular Formula	C18H20
Molecular Weight	236.16
AlogP	4.72
Number of Rotational Bond	2.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C18H20

Molecular Weight

236.16

AlogP

4.72

Number of Rotational Bond

2.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	60466-61-7
NORMAN SUSDAT
FDA SRS	904J2QU52P
PubChem	108461
ChemSpider	97518.0

Resources

Reference

CAS NUMBER

60466-61-7

NORMAN SUSDAT

FDA SRS

904J2QU52P

PubChem

108461

ChemSpider

97518.0

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, 1,2,3,4-TETRAHYDRO-5-(1-PHENYLETHYL)-

Structure

Physicochemical Descriptors

Cross References