EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2F6E3ZFI88

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2F6E3ZFI88


InChI Key	ZNZIMXXFUIVOSF-UHFFFAOYSA-N
Smiles	CC1C2CC(O)C=CC(=CCC(OC(=O)N3CCN(C)CC3)/C=C/C(=C/C(NC(=O)C(C)=O)C(C)(C(=O)O2)C1=O)C)C
InChI	InChI=1S/C31H43N3O8/c1-19-7-10-23(36)18-25-21(3)27(37)31(5,29(39)42-25)26(32-28(38)22(4)35)17-20(2)9-12-24(11-8-19)41-30(40)34-15-13-33(6)14-16-34/h7-10,12,17,21,23-26,36H,11,13-16,18H2,1-6H3,(H,32,38)

InChI Key

ZNZIMXXFUIVOSF-UHFFFAOYSA-N

Smiles

CC1C2CC(O)C=CC(=CCC(OC(=O)N3CCN(C)CC3)/C=C/C(=C/C(NC(=O)C(C)=O)C(C)(C(=O)O2)C1=O)C)C

InChI

InChI=1S/C31H43N3O8/c1-19-7-10-23(36)18-25-21(3)27(37)31(5,29(39)42-25)26(32-28(38)22(4)35)17-20(2)9-12-24(11-8-19)41-30(40)34-15-13-33(6)14-16-34/h7-10,12,17,21,23-26,36H,11,13-16,18H2,1-6H3,(H,32,38)

Property Name	Value
Molecular Formula	C31H43N3O8
Molecular Weight	585.31
AlogP	2.11
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	142.55
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C31H43N3O8

Molecular Weight

585.31

AlogP

2.11

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

142.55

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	113167-61-6
NORMAN SUSDAT
FDA SRS	2F6E3ZFI88

Resources

Reference

CAS NUMBER

113167-61-6

NORMAN SUSDAT

FDA SRS

2F6E3ZFI88

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

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