EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YS7HWU7UX2
EPA CompTox	DTXSID30334522

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YS7HWU7UX2

EPA CompTox

DTXSID30334522


InChI Key	VOIVNYVBGCJFRW-UHFFFAOYSA-N
Smiles	CCC1=CC=C(S1)C;CCc1sc(C)cc1
InChI	InChI=1S/C7H10S/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3

InChI Key

VOIVNYVBGCJFRW-UHFFFAOYSA-N

Smiles

CCC1=CC=C(S1)C;CCc1sc(C)cc1

InChI

InChI=1S/C7H10S/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3

Property Name	Value
Molecular Formula	C7H10S1
Molecular Weight	126.05
AlogP	2.62
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C7H10S1

Molecular Weight

126.05

AlogP

2.62

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	40323-88-4
NORMAN SUSDAT
FDA SRS	YS7HWU7UX2

Resources

Reference

CAS NUMBER

40323-88-4

NORMAN SUSDAT

FDA SRS

YS7HWU7UX2

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-ETHYL-5-METHYLTHIOPHENE

Structure

Physicochemical Descriptors

Cross References