EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	S47Z02037E
EPA CompTox	DTXSID3027740

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

S47Z02037E

EPA CompTox

DTXSID3027740


InChI Key	LJKDOMVGKKPJBH-UHFFFAOYSA-L
Smiles	CCCCC(CC)CO[P]([O-])([O-])=O
InChI	InChI=1S/C8H19O4P/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)/p-2

InChI Key

LJKDOMVGKKPJBH-UHFFFAOYSA-L

Smiles

CCCCC(CC)CO[P]([O-])([O-])=O

InChI

InChI=1S/C8H19O4P/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)/p-2

Property Name	Value
Molecular Formula	C8H19O4P1
Molecular Weight	208.09
AlogP	1.05
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	72.42
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H19O4P1

Molecular Weight

208.09

AlogP

1.05

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

72.42

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	12645-31-7
NORMAN SUSDAT
FDA SRS	S47Z02037E
PubChem	18414892
ChemSpider	13431.0

Resources

Reference

CAS NUMBER

12645-31-7

NORMAN SUSDAT

FDA SRS

S47Z02037E

PubChem

18414892

ChemSpider

13431.0

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

2-ETHYLHEXYL PHOSPHATE (MIXED ISOMERS)

Structure

Physicochemical Descriptors

Cross References