EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80672128

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80672128


InChI Key	MGXZKAYHSITHMW-UHFFFAOYSA-N
Smiles	Cc1ccc(I)cc1Cc1ccc(s1)-c1ccc(F)cc1
InChI	InChI=1S/C18H14FIS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-10H,11H2,1H3

InChI Key

MGXZKAYHSITHMW-UHFFFAOYSA-N

Smiles

Cc1ccc(I)cc1Cc1ccc(s1)-c1ccc(F)cc1

InChI

InChI=1S/C18H14FIS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-10H,11H2,1H3

Property Name	Value
Molecular Formula	C18H14F1I1S1
Molecular Weight	407.98
AlogP	6.06
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H14F1I1S1

Molecular Weight

407.98

AlogP

6.06

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	898566-17-1
NORMAN SUSDAT
PubChem	45789954
ChemSpider	23346097.0

Resources

Reference

CAS NUMBER

898566-17-1

NORMAN SUSDAT

PubChem

45789954

ChemSpider

23346097.0

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-FLUOROPHENYL)-5-[(5-IODO-2-METHYLPHENYL)METHYL]THIOPHENE

Structure

Physicochemical Descriptors

Cross References