EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70884455

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70884455


InChI Key	NSNHONPMCQYMNT-UHFFFAOYSA-N
Smiles	CC(=O)OC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OC(=O)C
InChI	InChI=1S/C19H20O4/c1-13(20)22-17-9-5-15(6-10-17)19(3,4)16-7-11-18(12-8-16)23-14(2)21/h5-12H,1-4H3

InChI Key

NSNHONPMCQYMNT-UHFFFAOYSA-N

Smiles

CC(=O)OC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OC(=O)C

InChI

InChI=1S/C19H20O4/c1-13(20)22-17-9-5-15(6-10-17)19(3,4)16-7-11-18(12-8-16)23-14(2)21/h5-12H,1-4H3

Property Name	Value
Molecular Formula	C19H20O4
Molecular Weight	312.14
AlogP	3.86
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	52.6
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H20O4

Molecular Weight

312.14

AlogP

3.86

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

52.6

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	10192-62-8
NORMAN SUSDAT
PubChem	82437
ChemSpider	74396.0

Resources

Reference

CAS NUMBER

10192-62-8

NORMAN SUSDAT

PubChem

82437

ChemSpider

74396.0

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

PHENOL, 4,4'-(1-METHYLETHYLIDENE)BIS-, 1,1'-DIACETATE

Structure

Physicochemical Descriptors

Cross References