EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PBO72T5W4V
EPA CompTox	DTXSID80244107

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PBO72T5W4V

EPA CompTox

DTXSID80244107


InChI Key	MEFAKOINNJLWFO-MAZIBIHTSA-N
Smiles	CC(C)(COC(=O)c1cccnc1)[C@@H](OC(=O)c2cccnc2)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](OC(=O)c3cccnc3)C(C)(C)COC(=O)c4cccnc4
InChI	InChI=1S/C46H54N8O12S2/c1-45(2,29-63-41(59)31-9-5-15-47-25-31)37(65-43(61)33-11-7-17-49-27-33)39(57)53-19-13-35(55)51-21-23-67-68-24-22-52-36(56)14-20-54-40(58)38(66-44(62)34-12-8-18-50-28-34)46(3,4)30-64-42(60)32-10-6-16-48-26-32/h5-12,15-18,25-28,37-38H,13-14,19-24,29-30H2,1-4H3,(H,51,55)(H,52,56)(H,53,57)(H,54,58)/t37-,38+

InChI Key

MEFAKOINNJLWFO-MAZIBIHTSA-N

Smiles

CC(C)(COC(=O)c1cccnc1)[C@@H](OC(=O)c2cccnc2)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](OC(=O)c3cccnc3)C(C)(C)COC(=O)c4cccnc4

InChI

InChI=1S/C46H54N8O12S2/c1-45(2,29-63-41(59)31-9-5-15-47-25-31)37(65-43(61)33-11-7-17-49-27-33)39(57)53-19-13-35(55)51-21-23-67-68-24-22-52-36(56)14-20-54-40(58)38(66-44(62)34-12-8-18-50-28-34)46(3,4)30-64-42(60)32-10-6-16-48-26-32/h5-12,15-18,25-28,37-38H,13-14,19-24,29-30H2,1-4H3,(H,51,55)(H,52,56)(H,53,57)(H,54,58)/t37-,38+

Property Name	Value
Molecular Formula	C46H54N8O12S2
Molecular Weight	974.33
AlogP	6.77
Hydrogen Bond Acceptor	18.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	27.0
Polar Surface Area	287.12
Heavy Atoms	68.0

Property Name

Value

Molecular Formula

C46H54N8O12S2

Molecular Weight

974.33

AlogP

6.77

Hydrogen Bond Acceptor

18.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

27.0

Polar Surface Area

287.12

Heavy Atoms

68.0

Resources	Reference
CAS NUMBER	99518-29-3
NORMAN SUSDAT
FDA SRS	PBO72T5W4V

Resources

Reference

CAS NUMBER

99518-29-3

NORMAN SUSDAT

FDA SRS

PBO72T5W4V

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

DERPANICATE

Structure

Physicochemical Descriptors

Cross References