EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I6X824OGWZ
EPA CompTox	DTXSID1057743

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I6X824OGWZ

EPA CompTox

DTXSID1057743


InChI Key	AMHPTVWBZSYFSS-BZUAXINKSA-N
Smiles	CN1[C@@H]2CCC(C)(C)[C@H]1C[C@@H](C2)OC(=O)C(O)(c3sccc3)c4sccc4
InChI	InChI=1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3/t14-,15-,16-/m1/s1

InChI Key

AMHPTVWBZSYFSS-BZUAXINKSA-N

Smiles

CN1[C@@H]2CCC(C)(C)[C@H]1C[C@@H](C2)OC(=O)C(O)(c3sccc3)c4sccc4

InChI

InChI=1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3/t14-,15-,16-/m1/s1

Property Name	Value
Molecular Formula	C21H27N1O3S2
Molecular Weight	405.14
AlogP	4.24
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	49.77
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H27N1O3S2

Molecular Weight

405.14

AlogP

4.24

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

49.77

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	42024-98-6
NORMAN SUSDAT
FDA SRS	I6X824OGWZ

Resources

Reference

CAS NUMBER

42024-98-6

NORMAN SUSDAT

FDA SRS

I6X824OGWZ

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

MAZATICOL

Structure

Physicochemical Descriptors

Cross References