EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6L5FH5A43E
EPA CompTox	DTXSID70866094

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6L5FH5A43E

EPA CompTox

DTXSID70866094


InChI Key	BRPOADLGOFPKKJ-SFHVURJKSA-N
Smiles	CCn1c2c(c3ccccc31)CCS[C@@]2(C)CCN(C)C
InChI	InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3/t18-/m0/s1

InChI Key

BRPOADLGOFPKKJ-SFHVURJKSA-N

Smiles

CCn1c2c(c3ccccc31)CCS[C@@]2(C)CCN(C)C

InChI

InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3/t18-/m0/s1

Property Name	Value
Molecular Formula	C18H26N2S
Molecular Weight	302.18
AlogP	4.12
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	8.17
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H26N2S

Molecular Weight

302.18

AlogP

4.12

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

8.17

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	58167-78-5
NORMAN SUSDAT
FDA SRS	6L5FH5A43E

Resources

Reference

CAS NUMBER

58167-78-5

NORMAN SUSDAT

FDA SRS

6L5FH5A43E

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...

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

Last update: Monday, 3 November 2025

TANDAMINE

Structure

Physicochemical Descriptors

Cross References