EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S888WM4024
EPA CompTox	DTXSID901021204

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S888WM4024

EPA CompTox

DTXSID901021204


InChI Key	KKVZONPEMODBBG-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(O)(P(O)(O)=O)P(O)(O)=O
InChI	InChI=1S/C12H28O7P2/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19)

InChI Key

KKVZONPEMODBBG-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(O)(P(O)(O)=O)P(O)(O)=O

InChI

InChI=1S/C12H28O7P2/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19)

Property Name	Value
Molecular Formula	C12H28O7P2
Molecular Weight	346.13
AlogP	2.91
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	12.0
Polar Surface Area	135.29
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C12H28O7P2

Molecular Weight

346.13

AlogP

2.91

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

12.0

Polar Surface Area

135.29

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	16610-63-2
NORMAN SUSDAT
FDA SRS	S888WM4024
PubChem	4395717
ChemSpider	3597115.0

Resources

Reference

CAS NUMBER

16610-63-2

NORMAN SUSDAT

FDA SRS

S888WM4024

PubChem

4395717

ChemSpider

3597115.0

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

(1-HYDROXYDODECYLIDENE)DIPHOSPHONIC ACID

Structure

Physicochemical Descriptors

Cross References