EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4OWI5Z36CV
EPA CompTox	DTXSID5041720

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4OWI5Z36CV

EPA CompTox

DTXSID5041720


InChI Key	HKAOXGYNZYWYAQ-ZIJRHPRENA-L
Smiles	[Na+].[Na+].CCCCCCCCCCCCOC(=O)Nc1cc(N=NC2C(=NN(C2=O)c2cc(Cl)c(cc2Cl)S(=O)(=O)[O-])C)c(cc1)S(=O)(=O)[O-]
InChI	InChI=1S/C29H37Cl2N5O9S2/c1-3-4-5-6-7-8-9-10-11-12-15-45-29(38)32-20-13-14-25(46(39,40)41)23(16-20)33-34-27-19(2)35-36(28(27)37)24-17-22(31)26(18-21(24)30)47(42,43)44/h13-14,16-18,27H,3-12,15H2,1-2H3,(H,32,38)(H,39,40,41)(H,42,43,44)/b34-33+/t27-/m0/s1

InChI Key

HKAOXGYNZYWYAQ-ZIJRHPRENA-L

Smiles

[Na+].[Na+].CCCCCCCCCCCCOC(=O)Nc1cc(N=NC2C(=NN(C2=O)c2cc(Cl)c(cc2Cl)S(=O)(=O)[O-])C)c(cc1)S(=O)(=O)[O-]

InChI

InChI=1S/C29H37Cl2N5O9S2/c1-3-4-5-6-7-8-9-10-11-12-15-45-29(38)32-20-13-14-25(46(39,40)41)23(16-20)33-34-27-19(2)35-36(28(27)37)24-17-22(31)26(18-21(24)30)47(42,43)44/h13-14,16-18,27H,3-12,15H2,1-2H3,(H,32,38)(H,39,40,41)(H,42,43,44)/b34-33+/t27-/m0/s1

Property Name	Value
Molecular Formula	C29H37Cl2N5O9S2
Molecular Weight	733.14
AlogP	7.84
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	17.0
Polar Surface Area	207.95
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C29H37Cl2N5O9S2

Molecular Weight

733.14

AlogP

7.84

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

17.0

Polar Surface Area

207.95

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	71873-51-3
NORMAN SUSDAT
FDA SRS	4OWI5Z36CV
ChemSpider	21168348.0

Resources

Reference

CAS NUMBER

71873-51-3

NORMAN SUSDAT

FDA SRS

4OWI5Z36CV

ChemSpider

21168348.0

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

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Structure

Physicochemical Descriptors

Cross References