EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40229955

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40229955


InChI Key	QXVJRDMNUOAUNI-UHFFFAOYSA-N
Smiles	CC(N(CO)CO)(P(=O)(O)O)P(=O)(O)O
InChI	InChI=1S/C4H13NO8P2/c1-4(14(8,9)10,15(11,12)13)5(2-6)3-7/h6-7H,2-3H2,1H3,(H2,8,9,10)(H2,11,12,13)

InChI Key

QXVJRDMNUOAUNI-UHFFFAOYSA-N

Smiles

CC(N(CO)CO)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C4H13NO8P2/c1-4(14(8,9)10,15(11,12)13)5(2-6)3-7/h6-7H,2-3H2,1H3,(H2,8,9,10)(H2,11,12,13)

Property Name	Value
Molecular Formula	C4H13N1O8P2
Molecular Weight	265.01
AlogP	-1.78
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	158.76
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C4H13N1O8P2

Molecular Weight

265.01

AlogP

-1.78

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

158.76

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	79915-69-8
NORMAN SUSDAT
PubChem	20134646
ChemSpider	14757051.0

Resources

Reference

CAS NUMBER

79915-69-8

NORMAN SUSDAT

PubChem

20134646

ChemSpider

14757051.0

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...

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Last update: Monday, 3 November 2025

(1-(BIS(HYDROXYMETHYL)AMINO)ETHYLIDENE)BISPHOSPHONIC ACID

Structure

Physicochemical Descriptors

Cross References