EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8444PN9XUW
EPA CompTox	DTXSID501015358

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8444PN9XUW

EPA CompTox

DTXSID501015358


InChI Key	CTPQAXVNYGZUAJ-UHFFFAOYSA-N
Smiles	OC1C(O[P](O)(O)=O)C(O[P](O)(O)=O)C(O[P](O)(O)=O)C(O[P](O)(O)=O)C1O[P](O)(O)=O
InChI	InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)

InChI Key

CTPQAXVNYGZUAJ-UHFFFAOYSA-N

Smiles

OC1C(O[P](O)(O)=O)C(O[P](O)(O)=O)C(O[P](O)(O)=O)C(O[P](O)(O)=O)C1O[P](O)(O)=O

InChI

InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)

Property Name	Value
Molecular Formula	C6H17O21P5
Molecular Weight	579.9
AlogP	-3.25
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	10.0
Polar Surface Area	354.03
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C6H17O21P5

Molecular Weight

579.9

AlogP

-3.25

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

10.0

Polar Surface Area

354.03

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	20298-95-7
NORMAN SUSDAT
FDA SRS	8444PN9XUW

Resources

Reference

CAS NUMBER

20298-95-7

NORMAN SUSDAT

FDA SRS

8444PN9XUW

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 1,3,4,5,6-PENTAKISPHOSPHATE

Structure

Physicochemical Descriptors

Cross References