EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T0785J3X40
EPA CompTox	DTXSID701024595

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T0785J3X40

EPA CompTox

DTXSID701024595


InChI Key	SMSRCGPDNDCXFR-CYWZMYCQSA-N
Smiles	CCN1CCN(C(=O)C1=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@]2([C@@H]3N(C2=O)C(=C(CS3)CSc4nnnn4C)C(=O)O)OC
InChI	InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1

InChI Key

SMSRCGPDNDCXFR-CYWZMYCQSA-N

Smiles

CCN1CCN(C(=O)C1=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@]2([C@@H]3N(C2=O)C(=C(CS3)CSc4nnnn4C)C(=O)O)OC

InChI

InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1

Property Name	Value
Molecular Formula	C22H29N9O9S2
Molecular Weight	627.15
AlogP	-1.79
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	236.47
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C22H29N9O9S2

Molecular Weight

627.15

AlogP

-1.79

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

236.47

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	76610-84-9
NORMAN SUSDAT
FDA SRS	T0785J3X40
PubChem	127527
ChemSpider	113142.0

Resources

Reference

CAS NUMBER

76610-84-9

NORMAN SUSDAT

FDA SRS

T0785J3X40

PubChem

127527

ChemSpider

113142.0

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

CEFBUPERAZONE

Structure

Physicochemical Descriptors

Cross References