EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9I7K4KJ1E4

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9I7K4KJ1E4


InChI Key	PCGCUXHCEFYPOT-UHFFFAOYSA-N
Smiles	CC(C)(COC(=O)CCC(=O)OCc1cccnc1)C(OC(=O)CCC(=O)OCc2cccnc2)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(OC(=O)CCC(=O)OCc3cccnc3)C(C)(C)COC(=O)CCC(=O)OCc4cccnc4
InChI	InChI=1S/C62H78N8O20S2/c1-61(2,41-87-53(77)15-13-49(73)83-37-43-9-5-23-63-33-43)57(89-55(79)19-17-51(75)85-39-45-11-7-25-65-35-45)59(81)69-27-21-47(71)67-29-31-91-92-32-30-68-48(72)22-28-70-60(82)58(90-56(80)20-18-52(76)86-40-46-12-8-26-66-36-46)62(3,4)42-88-54(78)16-14-50(74)84-38-44-10-6-24-64-34-44/h5-12,23-26,33-36,57-58H,13-22,27-32,37-42H2,1-4H3,(H,67,71)(H,68,72)(H,69,81)(H,70,82)

InChI Key

PCGCUXHCEFYPOT-UHFFFAOYSA-N

Smiles

CC(C)(COC(=O)CCC(=O)OCc1cccnc1)C(OC(=O)CCC(=O)OCc2cccnc2)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(OC(=O)CCC(=O)OCc3cccnc3)C(C)(C)COC(=O)CCC(=O)OCc4cccnc4

InChI

InChI=1S/C62H78N8O20S2/c1-61(2,41-87-53(77)15-13-49(73)83-37-43-9-5-23-63-33-43)57(89-55(79)19-17-51(75)85-39-45-11-7-25-65-35-45)59(81)69-27-21-47(71)67-29-31-91-92-32-30-68-48(72)22-28-70-60(82)58(90-56(80)20-18-52(76)86-40-46-12-8-26-66-36-46)62(3,4)42-88-54(78)16-14-50(74)84-38-44-10-6-24-64-34-44/h5-12,23-26,33-36,57-58H,13-22,27-32,37-42H2,1-4H3,(H,67,71)(H,68,72)(H,69,81)(H,70,82)

Property Name	Value
Molecular Formula	C62H78N8O20S2
Molecular Weight	1318.48
AlogP	7.61
Hydrogen Bond Acceptor	26.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	43.0
Polar Surface Area	392.32
Heavy Atoms	92.0

Property Name

Value

Molecular Formula

C62H78N8O20S2

Molecular Weight

1318.48

AlogP

7.61

Hydrogen Bond Acceptor

26.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

43.0

Polar Surface Area

392.32

Heavy Atoms

92.0

Resources	Reference
CAS NUMBER	96922-80-4
NORMAN SUSDAT
FDA SRS	9I7K4KJ1E4

Resources

Reference

CAS NUMBER

96922-80-4

NORMAN SUSDAT

FDA SRS

9I7K4KJ1E4

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

MG 28362

Structure

Physicochemical Descriptors

Cross References