EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	822EC3XEJZ
EPA CompTox	DTXSID601024380

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

822EC3XEJZ

EPA CompTox

DTXSID601024380


InChI Key	XZSRRNFBEIOBDA-CFNBKWCHSA-N
Smiles	CCOC(C(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O)OCC
InChI	InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3/t14-,17-,19-,21-,26+,33-/m0/s1

InChI Key

XZSRRNFBEIOBDA-CFNBKWCHSA-N

Smiles

CCOC(C(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O)OCC

InChI

InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3/t14-,17-,19-,21-,26+,33-/m0/s1

Property Name	Value
Molecular Formula	C33H39N1O14
Molecular Weight	673.24
AlogP	0.95
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	11.0
Polar Surface Area	230.6
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C33H39N1O14

Molecular Weight

673.24

AlogP

0.95

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

11.0

Polar Surface Area

230.6

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	66211-92-5
NORMAN SUSDAT
FDA SRS	822EC3XEJZ
PubChem	6917660
ChemSpider	5292890.0

Resources

Reference

CAS NUMBER

66211-92-5

NORMAN SUSDAT

FDA SRS

822EC3XEJZ

PubChem

6917660

ChemSpider

5292890.0

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

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Structure

Physicochemical Descriptors

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