EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	ERF756S554
EPA CompTox	DTXSID50863288

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

ERF756S554

EPA CompTox

DTXSID50863288


InChI Key	PHNWGDTYCJFUGZ-UHFFFAOYSA-N
Smiles	O=P(O)(O)OCCCCCC
InChI	InChI=1/C6H15O4P/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H2,7,8,9)

InChI Key

PHNWGDTYCJFUGZ-UHFFFAOYSA-N

Smiles

O=P(O)(O)OCCCCCC

InChI

InChI=1/C6H15O4P/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H2,7,8,9)

Property Name	Value
Molecular Formula	C6H15O4P
Molecular Weight	182.07
AlogP	1.68
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	66.76
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H15O4P

Molecular Weight

182.07

AlogP

1.68

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

66.76

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	3900-04-7
NORMAN SUSDAT
FDA SRS	ERF756S554
PubChem	19787

Resources

Reference

CAS NUMBER

3900-04-7

NORMAN SUSDAT

FDA SRS

ERF756S554

PubChem

19787

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

HEXYL DIHYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References