EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	72VUP07IT5
EPA CompTox	DTXSID20233358

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

72VUP07IT5

EPA CompTox

DTXSID20233358


InChI Key	BJRNKVDFDLYUGJ-ZIQFBCGOSA-N
Smiles	OC[C@H]1O[C@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O;OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12+/m1/s1

InChI Key

BJRNKVDFDLYUGJ-ZIQFBCGOSA-N

Smiles

OC[C@H]1O[C@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O;OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12+/m1/s1

Property Name	Value
Molecular Formula	C12H16O7
Molecular Weight	272.09
AlogP	-1.43
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	119.61
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H16O7

Molecular Weight

272.09

AlogP

-1.43

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

119.61

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	84380-01-8
NORMAN SUSDAT
FDA SRS	72VUP07IT5

Resources

Reference

CAS NUMBER

84380-01-8

NORMAN SUSDAT

FDA SRS

72VUP07IT5

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

ALPHA-ARBUTIN

Structure

Physicochemical Descriptors

Cross References