EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	081D12SI0Z
EPA CompTox	DTXSID8048991

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

081D12SI0Z

EPA CompTox

DTXSID8048991


InChI Key	VWXRQYYUEIYXCZ-AVTFEHRISA-N
Smiles	CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(NC(=O)[C@@H](NC2=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)cc1
InChI	InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36?/m0/s1

InChI Key

VWXRQYYUEIYXCZ-AVTFEHRISA-N

Smiles

CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(NC(=O)[C@@H](NC2=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)cc1

InChI

InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36?/m0/s1

Property Name	Value
Molecular Formula	C43H67N11O12S2
Molecular Weight	993.44
AlogP	4.94
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	13.0
Number of Rotational Bond	18.0
Polar Surface Area	392.08
Heavy Atoms	68.0

Property Name

Value

Molecular Formula

C43H67N11O12S2

Molecular Weight

993.44

AlogP

4.94

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

13.0

Number of Rotational Bond

18.0

Polar Surface Area

392.08

Heavy Atoms

68.0

Resources	Reference
CAS NUMBER	90779-69-4
NORMAN SUSDAT
FDA SRS	081D12SI0Z
PubChem	68613
ChemSpider	61877.0

Resources

Reference

CAS NUMBER

90779-69-4

NORMAN SUSDAT

FDA SRS

081D12SI0Z

PubChem

68613

ChemSpider

61877.0

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

ATOSIBAN

Structure

Physicochemical Descriptors

Cross References