EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RP2J52327K
EPA CompTox	DTXSID10204330

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RP2J52327K

EPA CompTox

DTXSID10204330


InChI Key	BHXWZZRVYBZYDN-PMJAMFPQSA-N
Smiles	CC[C@@H](CCC(CC)C(NC)OC(=O)c1cc(OC)c(OC)c(OC)c1)C(NC)OC(=O)c2cc(OC)c(OC)c(OC)c2
InChI	InChI=1S/C32H48N2O10/c1-11-19(29(33-3)43-31(35)21-15-23(37-5)27(41-9)24(16-21)38-6)13-14-20(12-2)30(34-4)44-32(36)22-17-25(39-7)28(42-10)26(18-22)40-8/h15-20,29-30,33-34H,11-14H2,1-10H3/t19-,20?,29?,30?/m0/s1

InChI Key

BHXWZZRVYBZYDN-PMJAMFPQSA-N

Smiles

CC[C@@H](CCC(CC)C(NC)OC(=O)c1cc(OC)c(OC)c(OC)c1)C(NC)OC(=O)c2cc(OC)c(OC)c(OC)c2

InChI

InChI=1S/C32H48N2O10/c1-11-19(29(33-3)43-31(35)21-15-23(37-5)27(41-9)24(16-21)38-6)13-14-20(12-2)30(34-4)44-32(36)22-17-25(39-7)28(42-10)26(18-22)40-8/h15-20,29-30,33-34H,11-14H2,1-10H3/t19-,20?,29?,30?/m0/s1

Property Name	Value
Molecular Formula	C32H48N2O10
Molecular Weight	620.33
AlogP	4.68
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	132.04
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C32H48N2O10

Molecular Weight

620.33

AlogP

4.68

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

132.04

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	55769-65-8
NORMAN SUSDAT
FDA SRS	RP2J52327K

Resources

Reference

CAS NUMBER

55769-65-8

NORMAN SUSDAT

FDA SRS

RP2J52327K

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

BUTOBENDINE

Structure

Physicochemical Descriptors

Cross References