EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9262JXU362
EPA CompTox	DTXSID701318724

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9262JXU362

EPA CompTox

DTXSID701318724


InChI Key	AKLLFACZGZTMGS-BXOIYVQOSA-N
Smiles	[Fe+3].CC(=O)NC(CCCN([O-])C(=O)C=C(C)CCO)C(=O)OCCC(C)=C/C(=O)N([O-])CCCC1NC(=O)C(CCCN([O-])C(=O)C=C(C)/CCO)NC1=O
InChI	InChI=1S/C35H56N6O13/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43/h20-22,27-29,42-43,51-53H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48)/b23-20-,24-21+,25-22-

InChI Key

AKLLFACZGZTMGS-BXOIYVQOSA-N

Smiles

[Fe+3].CC(=O)NC(CCCN([O-])C(=O)C=C(C)CCO)C(=O)OCCC(C)=C/C(=O)N([O-])CCCC1NC(=O)C(CCCN([O-])C(=O)C=C(C)/CCO)NC1=O

InChI

InChI=1S/C35H56N6O13/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43/h20-22,27-29,42-43,51-53H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48)/b23-20-,24-21+,25-22-

Property Name	Value
Molecular Formula	C35H56N6O13
Molecular Weight	768.39
AlogP	2.53
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	24.0
Polar Surface Area	286.15
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C35H56N6O13

Molecular Weight

768.39

AlogP

2.53

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

24.0

Polar Surface Area

286.15

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	31418-71-0
NORMAN SUSDAT
FDA SRS	9262JXU362

Resources

Reference

CAS NUMBER

31418-71-0

NORMAN SUSDAT

FDA SRS

9262JXU362

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

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Structure

Physicochemical Descriptors

Cross References