EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RMC41L2WQ3
EPA CompTox	DTXSID001024306

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RMC41L2WQ3

EPA CompTox

DTXSID001024306


InChI Key	ITSGNOIFAJAQHJ-BMFNZSJVSA-N
Smiles	C[C@H]1C[C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N
InChI	InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11-,12+,16-,18-,27-/m0/s1

InChI Key

ITSGNOIFAJAQHJ-BMFNZSJVSA-N

Smiles

C[C@H]1C[C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N

InChI

InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11-,12+,16-,18-,27-/m0/s1

Property Name	Value
Molecular Formula	C27H29N1O10
Molecular Weight	527.18
AlogP	1.03
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	185.84
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C27H29N1O10

Molecular Weight

527.18

AlogP

1.03

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

185.84

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	63521-85-7
NORMAN SUSDAT
FDA SRS	RMC41L2WQ3
PubChem	152036
ChemSpider	134001.0

Resources

Reference

CAS NUMBER

63521-85-7

NORMAN SUSDAT

FDA SRS

RMC41L2WQ3

PubChem

152036

ChemSpider

134001.0

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

ESORUBICIN

Structure

Physicochemical Descriptors

Cross References