EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U27L6HX2MW
EPA CompTox	DTXSID5021887

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U27L6HX2MW

EPA CompTox

DTXSID5021887


InChI Key	LNMBCRKRCIMQLW-UHFFFAOYSA-N
Smiles	CC(C)(C)SC(C)(C)C
InChI	InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3

InChI Key

LNMBCRKRCIMQLW-UHFFFAOYSA-N

Smiles

CC(C)(C)SC(C)(C)C

InChI

InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3

Property Name	Value
Molecular Formula	C8H18S1
Molecular Weight	146.11
AlogP	3.32
Hydrogen Bond Acceptor	1.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C8H18S1

Molecular Weight

146.11

AlogP

3.32

Hydrogen Bond Acceptor

1.0

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	107-47-1
NORMAN SUSDAT
FDA SRS	U27L6HX2MW
PubChem	7872
ChemSpider	7584.0

Resources

Reference

CAS NUMBER

107-47-1

NORMAN SUSDAT

FDA SRS

U27L6HX2MW

PubChem

7872

ChemSpider

7584.0

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

TERT-BUTYL SULFIDE

Structure

Physicochemical Descriptors

Cross References