EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A99MK953KZ
EPA CompTox	DTXSID2023147

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A99MK953KZ

EPA CompTox

DTXSID2023147


InChI Key	MFZCIDXOLLEMOO-UHFFFAOYSA-N
Smiles	O=C(OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1
InChI	InChI=1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H

InChI Key

MFZCIDXOLLEMOO-UHFFFAOYSA-N

Smiles

O=C(OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1

InChI

InChI=1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H

Property Name	Value
Molecular Formula	C42H30N6O12
Molecular Weight	810.19
AlogP	3.72
Hydrogen Bond Acceptor	18.0
Number of Rotational Bond	12.0
Polar Surface Area	235.14
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C42H30N6O12

Molecular Weight

810.19

AlogP

3.72

Hydrogen Bond Acceptor

18.0

Number of Rotational Bond

12.0

Polar Surface Area

235.14

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	6556-11-2
NORMAN SUSDAT
FDA SRS	A99MK953KZ
PubChem	3720
ChemSpider	3589.0

Resources

Reference

CAS NUMBER

6556-11-2

NORMAN SUSDAT

FDA SRS

A99MK953KZ

PubChem

3720

ChemSpider

3589.0

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

INOSITOL NIACINATE

Structure

Physicochemical Descriptors

Cross References