EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6V69BMF3C7
EPA CompTox	DTXSID60189986

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6V69BMF3C7

EPA CompTox

DTXSID60189986


InChI Key	AEVPMLJXQLYMMI-UHFFFAOYSA-N
Smiles	OP(=O)(O)CN(CCN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O
InChI	InChI=1S/C12H36N4O18P6/c17-35(18,19)7-13(3-5-15(9-37(23,24)25)10-38(26,27)28)1-2-14(8-36(20,21)22)4-6-16(11-39(29,30)31)12-40(32,33)34/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)

InChI Key

AEVPMLJXQLYMMI-UHFFFAOYSA-N

Smiles

OP(=O)(O)CN(CCN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O

InChI

InChI=1S/C12H36N4O18P6/c17-35(18,19)7-13(3-5-15(9-37(23,24)25)10-38(26,27)28)1-2-14(8-36(20,21)22)4-6-16(11-39(29,30)31)12-40(32,33)34/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)

Property Name	Value
Molecular Formula	C12H36N4O18P6
Molecular Weight	710.05
AlogP	-2.99
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	12.0
Number of Rotational Bond	21.0
Polar Surface Area	358.14
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C12H36N4O18P6

Molecular Weight

710.05

AlogP

-2.99

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

12.0

Number of Rotational Bond

21.0

Polar Surface Area

358.14

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	36475-52-2
NORMAN SUSDAT
FDA SRS	6V69BMF3C7
PubChem	10351468
ChemSpider	8526920.0

Resources

Reference

CAS NUMBER

36475-52-2

NORMAN SUSDAT

FDA SRS

6V69BMF3C7

PubChem

10351468

ChemSpider

8526920.0

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

(ETHANE-1,2-DIYLBIS(((PHOSPHONOMETHYL)IMINO)ETHANE-2,1-DIYLNITRILOBIS(METHYLENE)))TETRAKISPHOSPHONIC ACID

Structure

Physicochemical Descriptors

Cross References