EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VOZ07VZP8G
EPA CompTox	DTXSID5057620

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VOZ07VZP8G

EPA CompTox

DTXSID5057620


InChI Key	NGJJDHCBOKNREV-FQEVSTJZSA-N
Smiles	CCOC(=O)C1=CC(=O)c2c(OCC(COc3cccc4OC(=CC(=O)c34)C(=O)OCC)OC(=O)[C@@H](N)CCCCN)cccc2O1
InChI	InChI=1S/C33H36N2O12/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3/t20-/m0/s1

InChI Key

NGJJDHCBOKNREV-FQEVSTJZSA-N

Smiles

CCOC(=O)C1=CC(=O)c2c(OCC(COc3cccc4OC(=CC(=O)c34)C(=O)OCC)OC(=O)[C@@H](N)CCCCN)cccc2O1

InChI

InChI=1S/C33H36N2O12/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3/t20-/m0/s1

Property Name	Value
Molecular Formula	C33H36N2O12
Molecular Weight	652.23
AlogP	3.08
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	209.82
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C33H36N2O12

Molecular Weight

652.23

AlogP

3.08

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

209.82

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	110816-79-0
NORMAN SUSDAT
FDA SRS	VOZ07VZP8G

Resources

Reference

CAS NUMBER

110816-79-0

NORMAN SUSDAT

FDA SRS

VOZ07VZP8G

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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