EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V1DGN4AK6G
EPA CompTox	DTXSID5023950

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V1DGN4AK6G

EPA CompTox

DTXSID5023950


InChI Key	JLQUFIHWVLZVTJ-UHFFFAOYSA-N
Smiles	CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12
InChI	InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3

InChI Key

JLQUFIHWVLZVTJ-UHFFFAOYSA-N

Smiles

CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12

InChI

InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3

Property Name	Value
Molecular Formula	C20H32N2O3S1
Molecular Weight	380.21
AlogP	5.3
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	9.0
Polar Surface Area	42.01
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H32N2O3S1

Molecular Weight

380.21

AlogP

5.3

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

9.0

Polar Surface Area

42.01

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	55285-14-8
NORMAN SUSDAT
FDA SRS	V1DGN4AK6G
PubChem	41384
ChemSpider	37764.0

Resources

Reference

CAS NUMBER

55285-14-8

NORMAN SUSDAT

FDA SRS

V1DGN4AK6G

PubChem

41384

ChemSpider

37764.0

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

CARBOSULFAN

Structure

Physicochemical Descriptors

Cross References