EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	38Y76163XT

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

38Y76163XT


InChI Key	IMRLNFKFNFLWQF-IYKITFJXSA-N
Smiles	[Cl-].O=C(OC[C@H](OC(=O)c1cccnc1)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c3cccnc3)[C@@H](COC(=O)c4cccnc4)OC(=O)c5cccnc5)c6cccnc6.[H+]
InChI	InChI=1S/C42H32N6O12/c49-37(27-7-1-13-43-19-27)55-25-33(57-39(51)29-9-3-15-45-21-29)35(59-41(53)31-11-5-17-47-23-31)36(60-42(54)32-12-6-18-48-24-32)34(58-40(52)30-10-4-16-46-22-30)26-56-38(50)28-8-2-14-44-20-28/h1-24,33-36H,25-26H2/t33-,34+,35-,36-/m1/s1

InChI Key

IMRLNFKFNFLWQF-IYKITFJXSA-N

Smiles

[Cl-].O=C(OC[C@H](OC(=O)c1cccnc1)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c3cccnc3)[C@@H](COC(=O)c4cccnc4)OC(=O)c5cccnc5)c6cccnc6.[H+]

InChI

InChI=1S/C42H32N6O12/c49-37(27-7-1-13-43-19-27)55-25-33(57-39(51)29-9-3-15-45-21-29)35(59-41(53)31-11-5-17-47-23-31)36(60-42(54)32-12-6-18-48-24-32)34(58-40(52)30-10-4-16-46-22-30)26-56-38(50)28-8-2-14-44-20-28/h1-24,33-36H,25-26H2/t33-,34+,35-,36-/m1/s1

Property Name	Value
Molecular Formula	C42H32N6O12
Molecular Weight	812.21
AlogP	3.97
Hydrogen Bond Acceptor	18.0
Number of Rotational Bond	17.0
Polar Surface Area	235.14
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C42H32N6O12

Molecular Weight

812.21

AlogP

3.97

Hydrogen Bond Acceptor

18.0

Number of Rotational Bond

17.0

Polar Surface Area

235.14

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	6184-06-1
NORMAN SUSDAT
FDA SRS	38Y76163XT

Resources

Reference

CAS NUMBER

6184-06-1

NORMAN SUSDAT

FDA SRS

38Y76163XT

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

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