EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NA8320J834
EPA CompTox	DTXSID7046673

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NA8320J834

EPA CompTox

DTXSID7046673


InChI Key	CZKPOZZJODAYPZ-UHFFFAOYSA-N
Smiles	NC(N)=NCCCCC1NC(=O)CCSSCC(NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(O)=O)NC(=O)CNC1=O)C(N)=O
InChI	InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)

InChI Key

CZKPOZZJODAYPZ-UHFFFAOYSA-N

Smiles

NC(N)=NCCCCC1NC(=O)CCSSCC(NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(O)=O)NC(=O)CNC1=O)C(N)=O

InChI

InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)

Property Name	Value
Molecular Formula	C35H49N11O9S2
Molecular Weight	831.32
AlogP	3.41
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	12.0
Number of Rotational Bond	10.0
Polar Surface Area	342.33
Heavy Atoms	57.0

Property Name

Value

Molecular Formula

C35H49N11O9S2

Molecular Weight

831.32

AlogP

3.41

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

12.0

Number of Rotational Bond

10.0

Polar Surface Area

342.33

Heavy Atoms

57.0

Resources	Reference
CAS NUMBER	188627-80-7
NORMAN SUSDAT
FDA SRS	NA8320J834
PubChem	123610
ChemSpider	110201.0

Resources

Reference

CAS NUMBER

188627-80-7

NORMAN SUSDAT

FDA SRS

NA8320J834

PubChem

123610

ChemSpider

110201.0

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

EPTIFIBATIDE

Structure

Physicochemical Descriptors

Cross References