EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9066916

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9066916


InChI Key	KIDJHPQACZGFTI-UHFFFAOYSA-N
Smiles	OP(O)(=O)CN(CCCCCCN(CP(O)(O)=O)CP(O)(O)=O)CP(O)(O)=O
InChI	InChI=1S/C10H28N2O12P4/c13-25(14,15)7-11(8-26(16,17)18)5-3-1-2-4-6-12(9-27(19,20)21)10-28(22,23)24/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)

InChI Key

KIDJHPQACZGFTI-UHFFFAOYSA-N

Smiles

OP(O)(=O)CN(CCCCCCN(CP(O)(O)=O)CP(O)(O)=O)CP(O)(O)=O

InChI

InChI=1S/C10H28N2O12P4/c13-25(14,15)7-11(8-26(16,17)18)5-3-1-2-4-6-12(9-27(19,20)21)10-28(22,23)24/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)

Property Name	Value
Molecular Formula	C10H28N2O12P4
Molecular Weight	492.06
AlogP	-0.31
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	15.0
Polar Surface Area	236.6
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C10H28N2O12P4

Molecular Weight

492.06

AlogP

-0.31

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

15.0

Polar Surface Area

236.6

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	23605-74-5
NORMAN SUSDAT
PubChem	90209
ChemSpider	81441.0

Resources

Reference

CAS NUMBER

23605-74-5

NORMAN SUSDAT

PubChem

90209

ChemSpider

81441.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PHOSPHONIC ACID, [1,6-HEXANEDIYLBIS[NITRILOBIS(METHYLENE)]]TETRAKIS-

Structure

Physicochemical Descriptors

Cross References