EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H6C0F5AD7D

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H6C0F5AD7D


InChI Key	DIGXMFZQXQUVMR-UHFFFAOYSA-N
Smiles	CCCCCCc1cc(cc2C(=O)c3cc(ccc3Oc12)C(O)=O)[S](C)(=N)=O
InChI	InChI=1S/C21H23NO5S/c1-3-4-5-6-7-13-10-15(28(2,22)26)12-17-19(23)16-11-14(21(24)25)8-9-18(16)27-20(13)17/h8-12,22H,3-7H2,1-2H3,(H,24,25)

InChI Key

DIGXMFZQXQUVMR-UHFFFAOYSA-N

Smiles

CCCCCCc1cc(cc2C(=O)c3cc(ccc3Oc12)C(O)=O)[S](C)(=N)=O

InChI

InChI=1S/C21H23NO5S/c1-3-4-5-6-7-13-10-15(28(2,22)26)12-17-19(23)16-11-14(21(24)25)8-9-18(16)27-20(13)17/h8-12,22H,3-7H2,1-2H3,(H,24,25)

Property Name	Value
Molecular Formula	C21H23N1O5S1
Molecular Weight	401.13
AlogP	4.8
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	108.43
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H23N1O5S1

Molecular Weight

401.13

AlogP

4.8

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

108.43

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	58761-87-8
NORMAN SUSDAT
FDA SRS	H6C0F5AD7D

Resources

Reference

CAS NUMBER

58761-87-8

NORMAN SUSDAT

FDA SRS

H6C0F5AD7D

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

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Structure

Physicochemical Descriptors

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