EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	43P2XE546O
EPA CompTox	DTXSID20151422

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

43P2XE546O

EPA CompTox

DTXSID20151422


InChI Key	YEJVVFOJMOHFRL-UHFFFAOYSA-N
Smiles	CNCCC(O)c1cccs1
InChI	InChI=1S/C8H13NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6-7,9-10H,4-5H2,1H3

InChI Key

YEJVVFOJMOHFRL-UHFFFAOYSA-N

Smiles

CNCCC(O)c1cccs1

InChI

InChI=1S/C8H13NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6-7,9-10H,4-5H2,1H3

Property Name	Value
Molecular Formula	C8H13N1O1S1
Molecular Weight	171.07
AlogP	1.39
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	32.26
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H13N1O1S1

Molecular Weight

171.07

AlogP

1.39

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

32.26

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	116539-55-0
NORMAN SUSDAT
FDA SRS	43P2XE546O
PubChem	10214420
ChemSpider	8389912.0

Resources

Reference

CAS NUMBER

116539-55-0

NORMAN SUSDAT

FDA SRS

43P2XE546O

PubChem

10214420

ChemSpider

8389912.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-(N-METHYLAMINO)-1-(2-THIENYL)-1-PROPANOL, (-)-

Structure

Physicochemical Descriptors

Cross References