EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30936722

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30936722


InChI Key	NMDYYWFGPIMTKO-KLCPSUAYSA-N
Smiles	CCC12C=CCN3CCC4(C13)C(N(C)c1cc(OC)c(cc41)C1(CC3CC(CN(C3)Cc3c1[nH]c1ccccc31)C(C)(F)F)C(=O)OC)C(O)(C2OC(C)=O)C(=O)OC
InChI	InChI=1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27+,36-,37+,38+,42+,43+,44-,45-/m0/s1

InChI Key

NMDYYWFGPIMTKO-KLCPSUAYSA-N

Smiles

CCC12C=CCN3CCC4(C13)C(N(C)c1cc(OC)c(cc41)C1(CC3CC(CN(C3)Cc3c1[nH]c1ccccc31)C(C)(F)F)C(=O)OC)C(O)(C2OC(C)=O)C(=O)OC

InChI

InChI=1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27+,36-,37+,38+,42+,43+,44-,45-/m0/s1

Property Name	Value
Molecular Formula	C45H54F2N4O8
Molecular Weight	816.39
AlogP	5.08
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	133.87
Heavy Atoms	59.0

Property Name

Value

Molecular Formula

C45H54F2N4O8

Molecular Weight

816.39

AlogP

5.08

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

133.87

Heavy Atoms

59.0

Resources	Reference
CAS NUMBER	162652-95-1
NORMAN SUSDAT
PubChem	10629256
ChemSpider	8804619.0

Resources

Reference

CAS NUMBER

162652-95-1

NORMAN SUSDAT

PubChem

10629256

ChemSpider

8804619.0

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

4'-DEOXY-20',20'-DIFLUORO-C'-NORVINCALEUKOBLASTINE (VINFLUNINE)

Structure

Physicochemical Descriptors

Cross References