EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	56G228IW9Q
EPA CompTox	DTXSID601030484

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

56G228IW9Q

EPA CompTox

DTXSID601030484


InChI Key	FPSZSEINEGCRIJ-IRLDBZIGSA-N
Smiles	CCOc1c(N)c2C(=O)O[C@H]([C@@H]3N(C)CCc4cc(OC)c(OC)c(OC)c34)c2c(OCC)c1OCC
InChI	InChI=1S/C27H36N2O8/c1-8-34-24-18-17(19(28)25(35-9-2)26(24)36-10-3)27(30)37-22(18)20-16-14(11-12-29(20)4)13-15(31-5)21(32-6)23(16)33-7/h13,20,22H,8-12,28H2,1-7H3/t20-,22+/m1/s1

InChI Key

FPSZSEINEGCRIJ-IRLDBZIGSA-N

Smiles

CCOc1c(N)c2C(=O)O[C@H]([C@@H]3N(C)CCc4cc(OC)c(OC)c(OC)c34)c2c(OCC)c1OCC

InChI

InChI=1S/C27H36N2O8/c1-8-34-24-18-17(19(28)25(35-9-2)26(24)36-10-3)27(30)37-22(18)20-16-14(11-12-29(20)4)13-15(31-5)21(32-6)23(16)33-7/h13,20,22H,8-12,28H2,1-7H3/t20-,22+/m1/s1

Property Name	Value
Molecular Formula	C27H36N2O8
Molecular Weight	516.25
AlogP	3.93
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	110.94
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C27H36N2O8

Molecular Weight

516.25

AlogP

3.93

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

110.94

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	121029-11-6
NORMAN SUSDAT
FDA SRS	56G228IW9Q

Resources

Reference

CAS NUMBER

121029-11-6

NORMAN SUSDAT

FDA SRS

56G228IW9Q

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

ALTOQUALINE

Structure

Physicochemical Descriptors

Cross References