EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GG1LBM463S
EPA CompTox	DTXSID80861419

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GG1LBM463S

EPA CompTox

DTXSID80861419


InChI Key	HTIKWNNIPGXLGM-YLINKJIISA-N
Smiles	C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1
InChI	InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1

InChI Key

HTIKWNNIPGXLGM-YLINKJIISA-N

Smiles

C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1

InChI

InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1

Property Name	Value
Molecular Formula	C37H61N2O4
Molecular Weight	597.46
AlogP	6.91
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	55.84
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C37H61N2O4

Molecular Weight

597.46

AlogP

6.91

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

55.84

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	156137-99-4
NORMAN SUSDAT
FDA SRS	GG1LBM463S
PubChem	5311399

Resources

Reference

CAS NUMBER

156137-99-4

NORMAN SUSDAT

FDA SRS

GG1LBM463S

PubChem

5311399

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

RAPACURONIUM

Structure

Physicochemical Descriptors

Cross References