EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4037530

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4037530


InChI Key	HOYCASTVMCEOTP-UHFFFAOYSA-N
Smiles	S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C
InChI	InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)

InChI Key

HOYCASTVMCEOTP-UHFFFAOYSA-N

Smiles

S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C

InChI

InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)

Property Name	Value
Molecular Formula	C12H17N1O4S1
Molecular Weight	271.09
AlogP	1.82
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	66.84
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H17N1O4S1

Molecular Weight

271.09

AlogP

1.82

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

66.84

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	380412-59-9
NORMAN SUSDAT
PubChem	86290064
ChemSpider	28290255.0

Resources

Reference

CAS NUMBER

380412-59-9

NORMAN SUSDAT

PubChem

86290064

ChemSpider

28290255.0

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

DIMETHENAMID OA

Structure

Physicochemical Descriptors

Cross References