EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8071564

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8071564


InChI Key	YVEWFPRYDOIMKL-UHFFFAOYSA-N
Smiles	COCCOC(=O)CCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCC(=O)OCCOC)c1C2=O
InChI	InChI=1S/C26H30N2O10/c1-35-11-13-37-19(31)7-9-27-15-3-5-17(29)23-21(15)25(33)24-18(30)6-4-16(22(24)26(23)34)28-10-8-20(32)38-14-12-36-2/h3-6,27-30H,7-14H2,1-2H3

InChI Key

YVEWFPRYDOIMKL-UHFFFAOYSA-N

Smiles

COCCOC(=O)CCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCC(=O)OCCOC)c1C2=O

InChI

InChI=1S/C26H30N2O10/c1-35-11-13-37-19(31)7-9-27-15-3-5-17(29)23-21(15)25(33)24-18(30)6-4-16(22(24)26(23)34)28-10-8-20(32)38-14-12-36-2/h3-6,27-30H,7-14H2,1-2H3

Property Name	Value
Molecular Formula	C26H30N2O10
Molecular Weight	530.19
AlogP	1.86
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	169.72
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C26H30N2O10

Molecular Weight

530.19

AlogP

1.86

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

169.72

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	68479-79-8
NORMAN SUSDAT
PubChem	110359
ChemSpider	95396.0

Resources

Reference

CAS NUMBER

68479-79-8

NORMAN SUSDAT

PubChem

110359

ChemSpider

95396.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

.BETA.-ALANINE, N,N'-(9,10-DIHYDRO-4,8-DIHYDROXY-9,10-DIOXO-1,5-ANTHRACENEDIYL)BIS-, BIS(2-METHOXYETHYL) ESTER

Structure

Physicochemical Descriptors

Cross References