EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00180750

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00180750


InChI Key	XCLJRCAJSCMIND-UHFFFAOYSA-N
Smiles	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(N)C(C)C(O)C1(C)O
InChI	InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3

InChI Key

XCLJRCAJSCMIND-UHFFFAOYSA-N

Smiles

CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(N)C(C)C(O)C1(C)O

InChI

InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3

Property Name	Value
Molecular Formula	C37H70N2O12
Molecular Weight	734.49
AlogP	1.54
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	202.86
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C37H70N2O12

Molecular Weight

734.49

AlogP

1.54

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

202.86

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	26116-56-3
NORMAN SUSDAT
PubChem	12941612
ChemSpider	10445023.0

Resources

Reference

CAS NUMBER

26116-56-3

NORMAN SUSDAT

PubChem

12941612

ChemSpider

10445023.0

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

ERYTHROMYCIN, 9-AMINO-9-DEOXO-, (9S)- (9CI)

Structure

Physicochemical Descriptors

Cross References