EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D9693UHF82
EPA CompTox	DTXSID10242838

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D9693UHF82

EPA CompTox

DTXSID10242838


InChI Key	AMMYEZPDRKXESR-UDUVRODXSA-N
Smiles	Cc1c(oc(=O)o1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)[C@@H](c4ccccc4)OC(=O)[C@H](C)N)CSc5nnc(s5)C
InChI	InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)/t12?,18-,20?,23?/m1/s1

InChI Key

AMMYEZPDRKXESR-UDUVRODXSA-N

Smiles

Cc1c(oc(=O)o1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)[C@@H](c4ccccc4)OC(=O)[C@H](C)N)CSc5nnc(s5)C

InChI

InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)/t12?,18-,20?,23?/m1/s1

Property Name	Value
Molecular Formula	C27H27N5O9S3
Molecular Weight	661.1
AlogP	2.66
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	200.65
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C27H27N5O9S3

Molecular Weight

661.1

AlogP

2.66

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

200.65

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	97275-40-6
NORMAN SUSDAT
FDA SRS	D9693UHF82
PubChem	179697
ChemSpider	156406.0

Resources

Reference

CAS NUMBER

97275-40-6

NORMAN SUSDAT

FDA SRS

D9693UHF82

PubChem

179697

ChemSpider

156406.0

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

CEFCANEL DALOXATE

Structure

Physicochemical Descriptors

Cross References