EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	947TXZ810I
EPA CompTox	DTXSID301351332

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

947TXZ810I

EPA CompTox

DTXSID301351332


InChI Key	GVOAZVYCWIRHSQ-IOWSJCHKSA-N
Smiles	COc1cc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc1cc2)cc67)cc5
InChI	InChI=1S/C39H45N2O6/c1-40-16-14-26-21-34(43-5)35-23-29(26)30(40)18-24-8-11-28(12-9-24)46-39-37-27(22-36(44-6)38(39)45-7)15-17-41(2,3)31(37)19-25-10-13-32(47-35)33(20-25)42-4/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1/t30-,31+/m0/s1

InChI Key

GVOAZVYCWIRHSQ-IOWSJCHKSA-N

Smiles

COc1cc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc1cc2)cc67)cc5

InChI

InChI=1S/C39H45N2O6/c1-40-16-14-26-21-34(43-5)35-23-29(26)30(40)18-24-8-11-28(12-9-24)46-39-37-27(22-36(44-6)38(39)45-7)15-17-41(2,3)31(37)19-25-10-13-32(47-35)33(20-25)42-4/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1/t30-,31+/m0/s1

Property Name	Value
Molecular Formula	C39H45N2O6
Molecular Weight	637.33
AlogP	7.31
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	4.0
Polar Surface Area	58.62
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C39H45N2O6

Molecular Weight

637.33

AlogP

7.31

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

4.0

Polar Surface Area

58.62

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	35-67-6
NORMAN SUSDAT
FDA SRS	947TXZ810I

Resources

Reference

CAS NUMBER

35-67-6

NORMAN SUSDAT

FDA SRS

947TXZ810I

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

DIMETHYLTUBOCURARINE

Structure

Physicochemical Descriptors

Cross References