EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LSC8849M7B
EPA CompTox	DTXSID80861893

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LSC8849M7B

EPA CompTox

DTXSID80861893


InChI Key	NUHSROFQTUXZQQ-UHFFFAOYSA-N
Smiles	CC(=C)CCOP(=O)(O)OP(=O)(O)O
InChI	InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)

InChI Key

NUHSROFQTUXZQQ-UHFFFAOYSA-N

Smiles

CC(=C)CCOP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)

Property Name	Value
Molecular Formula	C5H12O7P2
Molecular Weight	246.01
AlogP	1.18
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	113.29
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C5H12O7P2

Molecular Weight

246.01

AlogP

1.18

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

113.29

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	358-71-4
NORMAN SUSDAT
FDA SRS	LSC8849M7B
PubChem	1195
ChemSpider	1158.0

Resources

Reference

CAS NUMBER

358-71-4

NORMAN SUSDAT

FDA SRS

LSC8849M7B

PubChem

1195

ChemSpider

1158.0

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, 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

ISOPENTENYL PYROPHOSPHATE

Structure

Physicochemical Descriptors

Cross References